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CIAP1 ligand 1 1mg

CAT: 0628-A19040-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0628-A19040-1Size:1 mg
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CAS Number
2095244-42-9

Chemical Information

cIAP1 ligand 1
CAS Number2095244-42-9
PubChem CID138911355
IUPAC Nametert-butyl 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 FormulaC31H42N4O6S
Molecular Weight598.8
XLogP5.2
Topological Polar Surface Area157
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Heavy Atom Count42
Formal Charge0
Complexity983
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)OC(C)(C)C
InChI
InChI=1S/C31H42N4O6S/c1-19(34(5)30(40)41-31(2,3)4)27(38)33-25(20-11-7-6-8-12-20)29(39)35-16-10-15-24(35)28-32-23(18-42-28)26(37)21-13-9-14-22(36)17-21/h9,13-14,17-20,24-25,36H,6-8,10-12,15-16H2,1-5H3,(H,33,38)/t19-,24-,25-/m0/s1
InChIKey
SPXBMEKMIPOEMC-LQGLAIQGSA-N
Chemical Structure
2D Structure
2D structure of cIAP1 ligand 1
CAS: 2095244-42-9
CID: 138911355
Formula: C31H42N4O6S
MW: 598.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight598.8
XLogP35.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Exact Mass598.28250625
Monoisotopic Mass598.28250625
Topological Polar Surface Area157 Ų
Heavy Atom Count42
Formal Charge0
Complexity983
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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