N-cyclopentyl-2-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide

C37H41N3O5S — CID 133247321

IUPACN-cyclopentyl-2-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C)cc2)C(Cc2ccccc2)C(=O)NC2CCCC2)c2ccccc2)cc1
InChIInChI=1S/C37H41N3O5S/c1-28-17-19-30(20-18-28)26-39(35(25-29-11-5-3-6-12-29)37(42)38-31-13-9-10-14-31)36(41)27-40(32-15-7-4-8-16-32)46(43,44)34-23-21-33(45-2)22-24-34/h3-8,11-12,15-24,31,35H,9-10,13-14,25-27H2,1-2H3,(H,38,42)
InChIKeyPZHYLTTYRRCLDU-UHFFFAOYSA-N
MW639.82 g/mol
LogP5.90
Rot. Bonds13

About N-cyclopentyl-2-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide

N-cyclopentyl-2-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133247321) has the molecular formula C37H41N3O5S and a molecular weight of 639.82 g/mol. Its IUPAC name is N-cyclopentyl-2-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID133247321
Molecular FormulaC37H41N3O5S
Molecular Weight639.82 g/mol
Exact Mass639.28
IUPAC NameN-cyclopentyl-2-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C)cc2)C(Cc2ccccc2)C(=O)NC2CCCC2)c2ccccc2)cc1
InChIInChI=1S/C37H41N3O5S/c1-28-17-19-30(20-18-28)26-39(35(25-29-11-5-3-6-12-29)37(42)38-31-13-9-10-14-31)36(41)27-40(32-15-7-4-8-16-32)46(43,44)34-23-21-33(45-2)22-24-34/h3-8,11-12,15-24,31,35H,9-10,13-14,25-27H2,1-2H3,(H,38,42)
InChIKeyPZHYLTTYRRCLDU-UHFFFAOYSA-N
XLogP5.90
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.82
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-cyclopentyl-2-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125097887
(2S)-N-cyclohexyl-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100587909
2-[benzyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175664
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125088908
2-[(4-bromophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249594
(2R)-2-[(4-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125095500
N-cyclopentyl-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133261359
(2R)-N-cyclopentyl-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125104196
(2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 100595567
(2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100586515
N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide
CID 133212764
2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248336

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-cyclopentyl-2-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 133247321) is N-cyclopentyl-2-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-cyclopentyl-2-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-cyclopentyl-2-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide is COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C)cc2)C(Cc2ccccc2)C(=O)NC2CCCC2)c2ccccc2)cc1.
What is the InChIKey of N-cyclopentyl-2-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is PZHYLTTYRRCLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N3O5S/c1-28-17-19-30(20-18-28)26-39(35(25-29-11-5-3-6-12-29)37(42)38-31-13-9-10-14-31)36(41)27-40(32-15-7-4-8-16-32)46(43,44)34-23-21-33(45-2)22-24-34/h3-8,11-12,15-24,31,35H,9-10,13-14,25-27H2,1-2H3,(H,38,42).
What are the key properties of N-cyclopentyl-2-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?
N-cyclopentyl-2-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 639.82 g/mol, XLogP of 5.90, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133247321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).