(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide

C30H34ClN3O5S — CID 125100624

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
SMILESCOc1cccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCC2)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C30H34ClN3O5S/c1-22(30(36)32-25-12-6-7-13-25)33(20-23-10-8-11-24(31)18-23)29(35)21-34(26-14-9-15-27(19-26)39-2)40(37,38)28-16-4-3-5-17-28/h3-5,8-11,14-19,22,25H,6-7,12-13,20-21H2,1-2H3,(H,32,36)/t22-/m1/s1
InChIKeySYVUWTIRARTMIU-JOCHJYFZSA-N
MW584.14 g/mol
LogP5.02
Rot. Bonds11

About (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide (PubChem CID 125100624) has the molecular formula C30H34ClN3O5S and a molecular weight of 584.14 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
PubChem CID125100624
Molecular FormulaC30H34ClN3O5S
Molecular Weight584.14 g/mol
Exact Mass583.19
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide
SMILESCOc1cccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCC2)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C30H34ClN3O5S/c1-22(30(36)32-25-12-6-7-13-25)33(20-23-10-8-11-24(31)18-23)29(35)21-34(26-14-9-15-27(19-26)39-2)40(37,38)28-16-4-3-5-17-28/h3-5,8-11,14-19,22,25H,6-7,12-13,20-21H2,1-2H3,(H,32,36)/t22-/m1/s1
InChIKeySYVUWTIRARTMIU-JOCHJYFZSA-N
XLogP5.02
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.14
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(3-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100550791
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133261609
2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132637694
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125071614
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132631517
2-[benzyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 132629144
2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132629774
(2S)-2-[(3-chlorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100596312
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132638959
(2S)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100566386
2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133175293
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125099470

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide (CID 125100624) is (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide is COc1cccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCC2)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide?
The InChIKey is SYVUWTIRARTMIU-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H34ClN3O5S/c1-22(30(36)32-25-12-6-7-13-25)33(20-23-10-8-11-24(31)18-23)29(35)21-34(26-14-9-15-27(19-26)39-2)40(37,38)28-16-4-3-5-17-28/h3-5,8-11,14-19,22,25H,6-7,12-13,20-21H2,1-2H3,(H,32,36)/t22-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide has a molecular weight of 584.14 g/mol, XLogP of 5.02, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 125100624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).