Heptaibin

CAT: 0013-GTR19228634-02Size: 2 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19228634-02Size:2 mg

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Description

Heptaibin (CAS 291311-47-2) is a research chemical employed in life science studies. It serves as a useful tool compound for biochemical research, with applications in both in vitro and in vivo experimental models to investigate biological pathways.

CAS Number

291311-47-2

Field of Research

Infectious Disease & Virology

Smiles

CCC (C) (NC (=O) C (CCC (N) =O) NC (=O) C1CC (O) CN1C (=O) C (C) (C) NC (=O) C (C) (C) NC (=O) C (CC (C) C) NC (=O) CNC (=O) C (NC (=O) C (C) (C) NC (=O) C (C) (C) NC (=O) C (C) (C) NC (=O) C (Cc1ccccc1) NC (C) =O) C (C) C) C (=O) N1CC (O) CC1C (=O) NC (C) C (=O) NC (CO) Cc1ccccc1

Molecular Formula

C76H118N16O19

Molecular Weight

1559.87

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

Heptaibin

Heptaibin is an oligopeptide.

CAS Number	291311-47-2
PubChem CID	134754818
IUPAC Name	(2S)-2-[[(2S,4R)-1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[1-[(2S,4R)-4-hydroxy-2-[[1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]pentanediamide
Molecular Formula	C76H118N16O19
Molecular Weight	1559.8
XLogP	-0.4
Topological Polar Surface Area	523
Hydrogen Bond Donor Count	17
Hydrogen Bond Acceptor Count	19
Rotatable Bond Count	38
Heavy Atom Count	111
Formal Charge	0
Complexity	3400

SMILES

CC(C)CC(C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](CCC(=O)N)C(=O)NC(C)(C)C(=O)N2C[C@@H](C[C@H]2C(=O)NC(C)(C)C(=O)N[C@@H](CC3=CC=CC=C3)CO)O)O)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)C

InChI

InChI=1S/C76H118N16O19/c1-41(2)32-50(81-55(98)37-78-62(104)56(42(3)4)83-64(106)71(8,9)88-67(109)74(14,15)89-65(107)72(10,11)85-59(101)51(79-43(5)94)34-45-28-24-21-25-29-45)58(100)84-73(12,13)66(108)90-76(18,19)69(111)91-38-47(95)35-52(91)60(102)82-49(30-31-54(77)97)57(99)86-75(16,17)68(110)92-39-48(96)36-53(92)61(103)87-70(6,7)63(105)80-46(40-93)33-44-26-22-20-23-27-44/h20-29,41-42,46-53,56,93,95-96H,30-40H2,1-19H3,(H2,77,97)(H,78,104)(H,79,94)(H,80,105)(H,81,98)(H,82,102)(H,83,106)(H,84,100)(H,85,101)(H,86,99)(H,87,103)(H,88,109)(H,89,107)(H,90,108)/t46-,47+,48+,49-,50?,51-,52-,53-,56?/m0/s1

InChIKey

OESVNVWXOTVKHT-ILZKSTJLSA-N

Chemical Structure

2D Structure

CAS: 291311-47-2

CID: 134754818

Formula: C76H118N16O19

MW: 1559.8

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	1559.8
XLogP3	-0.4
Hydrogen Bond Donor Count	17
Hydrogen Bond Acceptor Count	19
Rotatable Bond Count	38
Exact Mass	1558.87591560
Monoisotopic Mass	1558.87591560
Topological Polar Surface Area	523 Å²
Heavy Atom Count	111
Formal Charge	0
Complexity	3400
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
MBS5790596	Heptaibin

Heptaibin

Chemical Information

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