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NPC-16731

CAT: 0013-GTR19208364-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19208364-03Size:100 mg
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Description
NPC-16731 is a selective bradykinin receptor antagonist used in pharmacological research. It is a valuable tool compound for studying the role of bradykinin signaling in inflammation, pain, and vascular permeability in both in vitro and in vivo experimental models.
CAS Number
130308-39-3
Field of Research
Metabolism Research
Smiles
C (=O) ([C@@H]1N (C ([C@@H] (NC ([C@H] (CC2=CC=CS2) NC (CNC (=O) [C@H]3N (C (=O) [C@H]4N (C ([C@@H] (NC ([C@@H] (CCCNC (=N) N) N) =O) CCCNC (=N) N) =O) CCC4) C[C@H] (O) C3) =O) =O) CO) =O) CC=5C (C1) =CC=CC5) N6[C@H] (C (N[C@@H] (CCCNC (=N) N) C (O) =O) =O) CC=7C (C6) =CC=CC7
Molecular Formula
C60H85N19O13S
Molecular Weight
1312.5
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Npc 16731

RN from Toxlit; bradykinin antagonist

CAS Number130308-39-3
PubChem CID3081250
IUPAC Name(2S,4R)-N-[2-[[(2S,3R)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidin-2-yl]-5-(diaminomethylideneamino)-2-(dihydroxymethyl)-3-[hydroxy(isoquinolin-1-yl)methyl]-1-oxo-3-(1,2,3,4-tetrahydroisoquinoline-1-carbonyl)pentan-2-yl]-[(2S)-2-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide
Molecular FormulaC60H85N19O13S
Molecular Weight1312.5
XLogP-6.5
Topological Polar Surface Area591
Hydrogen Bond Donor Count18
Hydrogen Bond Acceptor Count22
Rotatable Bond Count32
Heavy Atom Count93
Formal Charge0
Complexity2690
SMILES
C1C[C@H](N(C1)C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)N)C(=O)[C@@](C(O)O)([C@](CCN=C(N)N)(C(C2=NC=CC3=CC=CC=C32)O)C(=O)C4C5=CC=CC=C5CCN4)N(C(=O)CNC(=O)[C@@H]6C[C@H](CN6)O)C(=O)[C@H](CO)NC(=O)[C@H](CC7=CC=CS7)N
InChI
InChI=1S/C60H85N19O13S/c61-38(14-5-20-71-56(63)64)50(86)76-40(15-6-21-72-57(65)66)53(89)78-25-7-16-43(78)47(83)60(55(91)92,79(44(82)30-75-52(88)41-27-34(81)29-74-41)54(90)42(31-80)77-51(87)39(62)28-35-11-8-26-93-35)59(19-24-73-58(67)68,48(84)45-36-12-3-1-9-32(36)17-22-69-45)49(85)46-37-13-4-2-10-33(37)18-23-70-46/h1-4,8-13,17,22,26,34,38-43,46,48,55,70,74,80-81,84,91-92H,5-7,14-16,18-21,23-25,27-31,61-62H2,(H,75,88)(H,76,86)(H,77,87)(H4,63,64,71)(H4,65,66,72)(H4,67,68,73)/t34-,38-,39+,40+,41+,42+,43+,46?,48?,59-,60-/m1/s1
InChIKey
FNVLUJJICGWTDS-UUNFCWPASA-N
Chemical Structure
2D Structure
2D structure of Npc 16731
CAS: 130308-39-3
CID: 3081250
Formula: C60H85N19O13S
MW: 1312.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1312.5
XLogP3-6.5
Hydrogen Bond Donor Count18
Hydrogen Bond Acceptor Count22
Rotatable Bond Count32
Exact Mass1311.62949502
Monoisotopic Mass1311.62949502
Topological Polar Surface Area591 Ų
Heavy Atom Count93
Formal Charge0
Complexity2690
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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