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BIO 5192

CAT: 0926-CNA61357-04Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-CNA61357-04Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
327613-57-0
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) Cl) Cl
Molecular Formula
C38H46Cl2N6O8S
Molecular Weight
817.78 g/mol
Controlled
No

Chemical Information

Bio-5192
CAS Number327613-57-0
PubChem CID10350459
IUPAC Name(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-[[(2S)-4-methyl-2-[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]butanoic acid
Molecular FormulaC38H46Cl2N6O8S
Molecular Weight817.8
XLogP5.3
Topological Polar Surface Area203
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count16
Heavy Atom Count55
Formal Charge0
Complexity1430
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)Cl)Cl
InChI
InChI=1S/C38H46Cl2N6O8S/c1-23(2)18-33(45(4)34(47)19-25-11-13-28(14-12-25)42-38(52)44-30-9-6-5-8-24(30)3)35(48)41-16-15-31(37(50)51)43-36(49)32-10-7-17-46(32)55(53,54)29-21-26(39)20-27(40)22-29/h5-6,8-9,11-14,20-23,31-33H,7,10,15-19H2,1-4H3,(H,41,48)(H,43,49)(H,50,51)(H2,42,44,52)/t31-,32-,33-/m0/s1
InChIKey
MNQBPRHHZPXCKZ-ZDCRTTOTSA-N
Chemical Structure
2D Structure
2D structure of Bio-5192
CAS: 327613-57-0
CID: 10350459
Formula: C38H46Cl2N6O8S
MW: 817.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight817.8
XLogP35.3
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count16
Exact Mass816.2474890
Monoisotopic Mass816.2474890
Topological Polar Surface Area203 Ų
Heavy Atom Count55
Formal Charge0
Complexity1430
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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