2-[(4-{2-[(4-cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid

2-[(4-{2-[(4-cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid

CAS: 265129-71-3

Formula: C29H46N2O3S

SMILES: CC(C)(SC1=CC=C(CCN(CCCCC2CCCCC2)C(=O)NC2CCCCC2)C=C1)C(O)=O

IUPAC: 2-[(4-{2-[(4-cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid

InChI: InChI=1S/C29H46N2O3S/c1-29(2,27(32)33)35-26-18-16-24(17-19-26)20-22-31(28(34)30-25-14-7-4-8-15-25)21-10-9-13-23-11-5-3-6-12-23/h16-19,23,25H,3-15,20-22H2,1-2H3,(H,30,34)(H,32,33)

Composition: C (69.28%), H (9.22%), N (5.57%), O (9.55%), S (6.38%)

Molar Mass: 502.76

Atom Count: 81

Heavy Atom Count: 35

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	502.322914523
Formal Charge	0
FSP3	0.72
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	2
InChIKey	PKNYXWMTHFMHKD-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity	146.04
Topological Polar Surface Area	69.64
Polarizability	57.13
Ring Count	3
Rotatable Bond Count	12

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