(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide

C29H41N3O5S — CID 100592882

IUPAC(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C29H41N3O5S/c1-4-27(29(34)30-24-14-7-5-8-15-24)31(22-23-13-11-18-26(21-23)37-2)28(33)19-12-20-32(38(3,35)36)25-16-9-6-10-17-25/h6,9-11,13,16-18,21,24,27H,4-5,7-8,12,14-15,19-20,22H2,1-3H3,(H,30,34)/t27-/m0/s1
InChIKeyUMVWIESRORHPJM-MHZLTWQESA-N
MW543.73 g/mol
LogP4.50
Rot. Bonds13

About (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide

(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide (PubChem CID 100592882) has the molecular formula C29H41N3O5S and a molecular weight of 543.73 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
PubChem CID100592882
Molecular FormulaC29H41N3O5S
Molecular Weight543.73 g/mol
Exact Mass543.28
IUPAC Name(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C29H41N3O5S/c1-4-27(29(34)30-24-14-7-5-8-15-24)31(22-23-13-11-18-26(21-23)37-2)28(33)19-12-20-32(38(3,35)36)25-16-9-6-10-17-25/h6,9-11,13,16-18,21,24,27H,4-5,7-8,12,14-15,19-20,22H2,1-3H3,(H,30,34)/t27-/m0/s1
InChIKeyUMVWIESRORHPJM-MHZLTWQESA-N
XLogP4.50
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.73
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132628214
(2S)-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100593134
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
CID 100510656
2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132629307
N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 133212891
(2R)-N-cyclohexyl-2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100593341
(2R)-N-cyclohexyl-2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 100548354
N-cyclopentyl-2-[(4-fluorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132626475
4-(3-chloro-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide
CID 133212879
4-(4-chloro-N-methylsulfonylanilino)-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide
CID 100547562
N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 125060562
N-benzyl-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 125053396

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide (CID 100592882) is (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O.
What is the InChIKey of (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide?
The InChIKey is UMVWIESRORHPJM-MHZLTWQESA-N. The full InChI is InChI=1S/C29H41N3O5S/c1-4-27(29(34)30-24-14-7-5-8-15-24)31(22-23-13-11-18-26(21-23)37-2)28(33)19-12-20-32(38(3,35)36)25-16-9-6-10-17-25/h6,9-11,13,16-18,21,24,27H,4-5,7-8,12,14-15,19-20,22H2,1-3H3,(H,30,34)/t27-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide?
(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide has a molecular weight of 543.73 g/mol, XLogP of 4.50, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide is sourced from PubChem (CID 100592882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).