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CIAP1 ligand 2 10mg

CAT: 0628-A19034-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0628-A19034-10Size:10 mg
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CAS Number
2357114-70-4

Chemical Information

cIAP1 ligand 2
CAS Number2357114-70-4
PubChem CID138911356
IUPAC Namebenzyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
Molecular FormulaC34H40N4O6S
Molecular Weight632.8
XLogP5.7
Topological Polar Surface Area157
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count11
Heavy Atom Count45
Formal Charge0
Complexity1030
SMILES
C[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2C3=NC(=CS3)C(=O)C4=CC(=CC=C4)O)N(C)C(=O)OCC5=CC=CC=C5
InChI
InChI=1S/C34H40N4O6S/c1-22(37(2)34(43)44-20-23-11-5-3-6-12-23)31(41)36-29(24-13-7-4-8-14-24)33(42)38-18-10-17-28(38)32-35-27(21-45-32)30(40)25-15-9-16-26(39)19-25/h3,5-6,9,11-12,15-16,19,21-22,24,28-29,39H,4,7-8,10,13-14,17-18,20H2,1-2H3,(H,36,41)/t22-,28-,29-/m0/s1
InChIKey
WAZFEKJBUJBBQP-ZRKWFTTGSA-N
Chemical Structure
2D Structure
2D structure of cIAP1 ligand 2
CAS: 2357114-70-4
CID: 138911356
Formula: C34H40N4O6S
MW: 632.8
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight632.8
XLogP35.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count11
Exact Mass632.26685618
Monoisotopic Mass632.26685618
Topological Polar Surface Area157 Ų
Heavy Atom Count45
Formal Charge0
Complexity1030
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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