(2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide

C31H36FN3O4S — CID 125057814

IUPAC(2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCC2)c2cccc(C)c2)cc1
InChIInChI=1S/C31H36FN3O4S/c1-22-11-17-29(18-12-22)40(38,39)35(28-10-6-7-23(2)19-28)21-30(36)34(20-25-13-15-26(32)16-14-25)24(3)31(37)33-27-8-4-5-9-27/h6-7,10-19,24,27H,4-5,8-9,20-21H2,1-3H3,(H,33,37)/t24-/m1/s1
InChIKeyOQMWAVXVDVZCAQ-XMMPIXPASA-N
MW565.71 g/mol
LogP5.11
Rot. Bonds10

About (2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide

(2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide (PubChem CID 125057814) has the molecular formula C31H36FN3O4S and a molecular weight of 565.71 g/mol. Its IUPAC name is (2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
PubChem CID125057814
Molecular FormulaC31H36FN3O4S
Molecular Weight565.71 g/mol
Exact Mass565.24
IUPAC Name(2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCC2)c2cccc(C)c2)cc1
InChIInChI=1S/C31H36FN3O4S/c1-22-11-17-29(18-12-22)40(38,39)35(28-10-6-7-23(2)19-28)21-30(36)34(20-25-13-15-26(32)16-14-25)24(3)31(37)33-27-8-4-5-9-27/h6-7,10-19,24,27H,4-5,8-9,20-21H2,1-3H3,(H,33,37)/t24-/m1/s1
InChIKeyOQMWAVXVDVZCAQ-XMMPIXPASA-N
XLogP5.11
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.71
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide with MolForge

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125061557
(2R)-N-cyclohexyl-2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125061588
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125062026
2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132632356
(2R)-N-cyclohexyl-2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125063004
N-cyclopentyl-2-[(4-methoxyphenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132631601
2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132640202
2-[(4-fluorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132681744
(2R)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125058488
2-[benzyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132629486
(2R)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125050103
2-[(3-chlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133198301

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The IUPAC name of (2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide (CID 125057814) is (2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide.
What is the SMILES notation for (2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The canonical SMILES for (2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCC2)c2cccc(C)c2)cc1.
What is the InChIKey of (2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The InChIKey is OQMWAVXVDVZCAQ-XMMPIXPASA-N. The full InChI is InChI=1S/C31H36FN3O4S/c1-22-11-17-29(18-12-22)40(38,39)35(28-10-6-7-23(2)19-28)21-30(36)34(20-25-13-15-26(32)16-14-25)24(3)31(37)33-27-8-4-5-9-27/h6-7,10-19,24,27H,4-5,8-9,20-21H2,1-3H3,(H,33,37)/t24-/m1/s1.
What are the key properties of (2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
(2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide has a molecular weight of 565.71 g/mol, XLogP of 5.11, 10 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-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 125057814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).