Deltibant

CAT: 0931-T70750-02Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0931-T70750-02Size:50 mg

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CAS Number

140661-97-8

Target

Others

Related Pathways

Others

Bioactivity

Deltibantis a bradykinin receptor antagonist.

Smiles

C(=O)([C@H]1N(C([C@@H](NC([C@@H](CCCNC(=N)N)N)=O)CCCNC(=N)N)=O)CCC1)N2[C@H](C(NCC(N[C@@H](CC3=CC=CC=C3)C(N[C@@H](CS[C@@H]4C(=O)N(CCCCCCN5C(=O)[C@H](SC[C@@H](C(N[C@H](CC6=CC=CC=C6)C(N[C@H](C(N[C@@H](CCCNC(=N)N)C(O)=O)=O)CC(C)C)=O)=O)NC([C@H](CC7=CC=CC=C7)NC(CNC(=O)[C@H]8N(C(=O)[C@H]9N(C([C@@H](NC([C@@H](CCCNC(=N)N)N)=O)CCCNC(=N)N)=O)CCC9)C[C@H](O)C8)=O)=O)CC5=O)C(=O)C4)C(N[C@H](CC%10=CC=CC=C%10)C(N[C@H](C(N[C@@H](CCCNC(=N)N)C(O)=O)=O)CC(C)C)=O)=O)=O)=O)=O)C[C@@H](O)C2

Molecular Formula

C128H194N40O28S2

Molecular Weight

2805.29

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Deltibant

Deltibant is a small molecule drug. The usage of the INN stem '-tibant' in the name indicates that Deltibant is a bradykinin receptor antagonist. Deltibant has a monoisotopic molecular weight of 2803.44 Da.

CAS Number	140661-97-8
PubChem CID	70697628
IUPAC Name	(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-[(3R)-1-[6-[(3S)-3-[(2R)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-[[(2R)-1-[[(2S)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoic acid
Molecular Formula	C128H194N40O28S2
Molecular Weight	2805.3
XLogP	-8.1
Topological Polar Surface Area	1150
Hydrogen Bond Donor Count	38
Hydrogen Bond Acceptor Count	38
Rotatable Bond Count	89
Heavy Atom Count	198
Formal Charge	0
Complexity	6060

SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](CS[C@@H]2CC(=O)N(C2=O)CCCCCCN3C(=O)C[C@@H](C3=O)SC[C@@H](C(=O)N[C@H](CC4=CC=CC=C4)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)CNC(=O)[C@@H]6C[C@H](CN6C(=O)[C@@H]7CCCN7C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)N)O)NC(=O)[C@H](CC8=CC=CC=C8)NC(=O)CNC(=O)[C@@H]9C[C@H](CN9C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)N)O

InChI

InChI=1S/C128H194N40O28S2/c1-71(2)55-85(105(177)155-83(121(193)194)41-25-49-147-127(139)140)157-109(181)89(59-75-33-15-9-16-34-75)159-111(183)91(161-107(179)87(57-73-29-11-7-12-30-73)151-99(171)65-149-113(185)95-61-77(169)67-167(95)117(189)93-43-27-53-163(93)115(187)81(39-23-47-145-125(135)136)153-103(175)79(129)37-21-45-143-123(131)132)69-197-97-63-101(173)165(119(97)191)51-19-5-6-20-52-166-102(174)64-98(120(166)192)198-70-92(112(184)160-90(60-76-35-17-10-18-36-76)110(182)158-86(56-72(3)4)106(178)156-84(122(195)196)42-26-50-148-128(141)142)162-108(180)88(58-74-31-13-8-14-32-74)152-100(172)66-150-114(186)96-62-78(170)68-168(96)118(190)94-44-28-54-164(94)116(188)82(40-24-48-146-126(137)138)154-104(176)80(130)38-22-46-144-124(133)134/h7-18,29-36,71-72,77-98,169-170H,5-6,19-28,37-70,129-130H2,1-4H3,(H,149,185)(H,150,186)(H,151,171)(H,152,172)(H,153,175)(H,154,176)(H,155,177)(H,156,178)(H,157,181)(H,158,182)(H,159,183)(H,160,184)(H,161,179)(H,162,180)(H,193,194)(H,195,196)(H4,131,132,143)(H4,133,134,144)(H4,135,136,145)(H4,137,138,146)(H4,139,140,147)(H4,141,142,148)/t77-,78-,79-,80-,81+,82+,83+,84+,85+,86+,87+,88+,89-,90-,91+,92+,93+,94+,95+,96+,97-,98+/m1/s1

InChIKey

JKUYFMHGTOPVMR-WQVVEKGHSA-N

Chemical Structure

2D Structure

CAS: 140661-97-8

CID: 70697628

Formula: C128H194N40O28S2

MW: 2805.3

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	2805.3
XLogP3	-8.1
Hydrogen Bond Donor Count	38
Hydrogen Bond Acceptor Count	38
Rotatable Bond Count	89
Exact Mass	2804.4461229
Monoisotopic Mass	2803.4427680
Topological Polar Surface Area	1150 Å²
Heavy Atom Count	198
Formal Charge	0
Complexity	6060
Isotope Atom Count	0
Defined Atom Stereocenter Count	22
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
MBS5813293	Deltibant

Deltibant

Chemical Information

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