(2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide

C25H32FN3O4S — CID 125056671

IUPAC(2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCC2)cc1
InChIInChI=1S/C25H32FN3O4S/c1-18-8-14-23(15-9-18)34(32,33)28(3)17-24(30)29(16-20-10-12-21(26)13-11-20)19(2)25(31)27-22-6-4-5-7-22/h8-15,19,22H,4-7,16-17H2,1-3H3,(H,27,31)/t19-/m1/s1
InChIKeyLXCJUDCUTSBLGH-LJQANCHMSA-N
MW489.61 g/mol
LogP3.23
Rot. Bonds9

About (2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide

(2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide (PubChem CID 125056671) has the molecular formula C25H32FN3O4S and a molecular weight of 489.61 g/mol. Its IUPAC name is (2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide
PubChem CID125056671
Molecular FormulaC25H32FN3O4S
Molecular Weight489.61 g/mol
Exact Mass489.21
IUPAC Name(2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCC2)cc1
InChIInChI=1S/C25H32FN3O4S/c1-18-8-14-23(15-9-18)34(32,33)28(3)17-24(30)29(16-20-10-12-21(26)13-11-20)19(2)25(31)27-22-6-4-5-7-22/h8-15,19,22H,4-7,16-17H2,1-3H3,(H,27,31)/t19-/m1/s1
InChIKeyLXCJUDCUTSBLGH-LJQANCHMSA-N
XLogP3.23
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopentyl-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132617520
2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132620648
2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132622672
(2R)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125050103
2-[(4-fluorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132724335
N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide
CID 132724400
(2R)-N-cyclohexyl-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100547594
(2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125057814
2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132642653
(2R)-N-cyclohexyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 125051672
2-[benzyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132629486
N-cyclopentyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132632167

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide?
The IUPAC name of (2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide (CID 125056671) is (2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide.
What is the SMILES notation for (2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide?
The canonical SMILES for (2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide is Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCC2)cc1.
What is the InChIKey of (2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide?
The InChIKey is LXCJUDCUTSBLGH-LJQANCHMSA-N. The full InChI is InChI=1S/C25H32FN3O4S/c1-18-8-14-23(15-9-18)34(32,33)28(3)17-24(30)29(16-20-10-12-21(26)13-11-20)19(2)25(31)27-22-6-4-5-7-22/h8-15,19,22H,4-7,16-17H2,1-3H3,(H,27,31)/t19-/m1/s1.
What are the key properties of (2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide?
(2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide has a molecular weight of 489.61 g/mol, XLogP of 3.23, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide is sourced from PubChem (CID 125056671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).