Barusiban

CAT: 0931-T69504-03Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0931-T69504-03Size:50 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

285571-64-4

Target

Oxytocin Receptor

Related Pathways

Endocrinology/Hormones, GPCR/G Protein

Bioactivity

Barusiban is an oxytocin receptor antagonist.

Smiles

C(C=1C=2C(NC1)=CC=CC2)[C@@H]3C(=O)N[C@@]([C@H](CC)C)(C(=O)N[C@@]([C@@H](CC)C)(C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N([C@@H](CCCN)CO)C)=O)CCSCCC(=O)N3)[H])[H]

Molecular Formula

C40H63N9O8S

Molecular Weight

830.05

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Barusiban

Barusiban has been used in trials studying the treatment of Infertility and In Vitro Fertilisation (IVF) Treatment.

CAS Number	285571-64-4
PubChem CID	9832431
IUPAC Name	(4S,7S,10S,13S,16R)-N-[(2S)-5-amino-1-hydroxypentan-2-yl]-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-10-[(2R)-butan-2-yl]-16-(1H-indol-3-ylmethyl)-N-methyl-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
Molecular Formula	C40H63N9O8S
Molecular Weight	830.1
XLogP	0.8
Topological Polar Surface Area	296
Hydrogen Bond Donor Count	9
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	14
Heavy Atom Count	58
Formal Charge	0
Complexity	1410

SMILES

CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCSCCC(=O)N[C@@H](C(=O)N1)CC2=CNC3=CC=CC=C32)C(=O)N(C)[C@@H](CCCN)CO)CC(=O)N)[C@H](C)CC

InChI

InChI=1S/C40H63N9O8S/c1-6-23(3)34-38(55)46-31(20-32(42)51)36(53)45-29(40(57)49(5)26(22-50)11-10-16-41)14-17-58-18-15-33(52)44-30(19-25-21-43-28-13-9-8-12-27(25)28)37(54)47-35(24(4)7-2)39(56)48-34/h8-9,12-13,21,23-24,26,29-31,34-35,43,50H,6-7,10-11,14-20,22,41H2,1-5H3,(H2,42,51)(H,44,52)(H,45,53)(H,46,55)(H,47,54)(H,48,56)/t23-,24+,26+,29+,30-,31+,34+,35+/m1/s1

InChIKey

UGNGRKKDUVKQDF-IHOMMZCZSA-N

Chemical Structure

2D Structure

CAS: 285571-64-4

CID: 9832431

Formula: C40H63N9O8S

MW: 830.1

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	830.1
XLogP3	0.8
Hydrogen Bond Donor Count	9
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	14
Exact Mass	829.45203118
Monoisotopic Mass	829.45203118
Topological Polar Surface Area	296 Å²
Heavy Atom Count	58
Formal Charge	0
Complexity	1410
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
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
GTR19031131-01	Barusiban

Barusiban

Chemical Information

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