N-cyclopentyl-2-[(4-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide

C29H35N3O4S — CID 132622368

IUPACN-cyclopentyl-2-[(4-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide
SMILESCc1ccc(CN(C(=O)CN(c2cccc3ccccc23)S(C)(=O)=O)C(C)C(=O)NC2CCCC2)cc1
InChIInChI=1S/C29H35N3O4S/c1-21-15-17-23(18-16-21)19-31(22(2)29(34)30-25-11-5-6-12-25)28(33)20-32(37(3,35)36)27-14-8-10-24-9-4-7-13-26(24)27/h4,7-10,13-18,22,25H,5-6,11-12,19-20H2,1-3H3,(H,30,34)
InChIKeyDKDDPHVPPQCXCB-UHFFFAOYSA-N
MW521.68 g/mol
LogP4.39
Rot. Bonds9

About N-cyclopentyl-2-[(4-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide

N-cyclopentyl-2-[(4-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide (PubChem CID 132622368) has the molecular formula C29H35N3O4S and a molecular weight of 521.68 g/mol. Its IUPAC name is N-cyclopentyl-2-[(4-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[(4-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide
PubChem CID132622368
Molecular FormulaC29H35N3O4S
Molecular Weight521.68 g/mol
Exact Mass521.23
IUPAC NameN-cyclopentyl-2-[(4-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide
SMILESCc1ccc(CN(C(=O)CN(c2cccc3ccccc23)S(C)(=O)=O)C(C)C(=O)NC2CCCC2)cc1
InChIInChI=1S/C29H35N3O4S/c1-21-15-17-23(18-16-21)19-31(22(2)29(34)30-25-11-5-6-12-25)28(33)20-32(37(3,35)36)27-14-8-10-24-9-4-7-13-26(24)27/h4,7-10,13-18,22,25H,5-6,11-12,19-20H2,1-3H3,(H,30,34)
InChIKeyDKDDPHVPPQCXCB-UHFFFAOYSA-N
XLogP4.39
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.68
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[benzyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-cyclohexylpropanamide
CID 132622346
N-cyclohexyl-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132619325
(2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide
CID 125078605
(2S)-N-[(2R)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide
CID 125072703
(2R)-N-[(2R)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide
CID 100544440
(2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125058993
2-[benzyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132621096
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132629385
N-cyclopentyl-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132628838
2-[benzyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 132623001
N-cyclopentyl-2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132619632
(2R)-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125056162

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[(4-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide?
The IUPAC name of N-cyclopentyl-2-[(4-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide (CID 132622368) is N-cyclopentyl-2-[(4-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide.
What is the SMILES notation for N-cyclopentyl-2-[(4-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide?
The canonical SMILES for N-cyclopentyl-2-[(4-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide is Cc1ccc(CN(C(=O)CN(c2cccc3ccccc23)S(C)(=O)=O)C(C)C(=O)NC2CCCC2)cc1.
What is the InChIKey of N-cyclopentyl-2-[(4-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide?
The InChIKey is DKDDPHVPPQCXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4S/c1-21-15-17-23(18-16-21)19-31(22(2)29(34)30-25-11-5-6-12-25)28(33)20-32(37(3,35)36)27-14-8-10-24-9-4-7-13-26(24)27/h4,7-10,13-18,22,25H,5-6,11-12,19-20H2,1-3H3,(H,30,34).
What are the key properties of N-cyclopentyl-2-[(4-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide?
N-cyclopentyl-2-[(4-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide has a molecular weight of 521.68 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[(4-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide is sourced from PubChem (CID 132622368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).