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BIO-7662

CAT: 1410-M14064-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:1410-M14064-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
A potent, highly selective α4β1 integrin antagonist with Kd of <10 pM.
CAS Number
327613-10-5
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
748.896
Molecular Formula
C38H48N6O8S
Notes
Research use only, not for human use.
Receptor
Integrin

Chemical Information

CID 68829281
CAS Number327613-10-5
PubChem CID68829281
IUPAC Name(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-4-[[(2S)-4-methyl-2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]butanoic acid
Molecular FormulaC38H48N6O8S
Molecular Weight748.9
XLogP4
Topological Polar Surface Area203
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count16
Heavy Atom Count53
Formal Charge0
Complexity1360
SMILES
CC1=CC=CC=C1NC(=O)NC2=CC=C(C=C2)CC(=O)N(C)[C@@H](CC(C)C)C(=O)NCC[C@@H](C(=O)O)NC(=O)[C@@H]3CCCN3S(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C38H48N6O8S/c1-25(2)23-33(43(4)34(45)24-27-16-18-28(19-17-27)40-38(50)42-30-14-9-8-11-26(30)3)35(46)39-21-20-31(37(48)49)41-36(47)32-15-10-22-44(32)53(51,52)29-12-6-5-7-13-29/h5-9,11-14,16-19,25,31-33H,10,15,20-24H2,1-4H3,(H,39,46)(H,41,47)(H,48,49)(H2,40,42,50)/t31-,32-,33-/m0/s1
InChIKey
HPRBEUPNEQOLRR-ZDCRTTOTSA-N
Chemical Structure
2D Structure
2D structure of CID 68829281
CAS: 327613-10-5
CID: 68829281
Formula: C38H48N6O8S
MW: 748.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight748.9
XLogP34
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count16
Exact Mass748.32543368
Monoisotopic Mass748.32543368
Topological Polar Surface Area203 Ų
Heavy Atom Count53
Formal Charge0
Complexity1360
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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