(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide

C31H36ClN3O5S — CID 100624661

IUPAC(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O
InChIInChI=1S/C31H36ClN3O5S/c1-4-5-17-33-31(38)29(19-24-11-7-6-8-12-24)34(21-25-13-9-15-27(32)18-25)30(37)22-35(41(3,39)40)28-16-10-14-26(20-28)23(2)36/h6-16,18,20,29H,4-5,17,19,21-22H2,1-3H3,(H,33,38)/t29-/m0/s1
InChIKeyQNCIPVRPSRMPRY-LJAQVGFWSA-N
MW598.17 g/mol
LogP4.86
Rot. Bonds14

About (2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide

(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 100624661) has the molecular formula C31H36ClN3O5S and a molecular weight of 598.17 g/mol. Its IUPAC name is (2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
PubChem CID100624661
Molecular FormulaC31H36ClN3O5S
Molecular Weight598.17 g/mol
Exact Mass597.21
IUPAC Name(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O
InChIInChI=1S/C31H36ClN3O5S/c1-4-5-17-33-31(38)29(19-24-11-7-6-8-12-24)34(21-25-13-9-15-27(32)18-25)30(37)22-35(41(3,39)40)28-16-10-14-26(20-28)23(2)36/h6-16,18,20,29H,4-5,17,19,21-22H2,1-3H3,(H,33,38)/t29-/m0/s1
InChIKeyQNCIPVRPSRMPRY-LJAQVGFWSA-N
XLogP4.86
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.17
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide 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

2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133153271
2-[benzyl-[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152507
(2R)-2-[benzyl-[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100581334
(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100668202
N-butyl-2-[(3-chlorophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133258836
N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133258781
2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133204706
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100622714
(2S)-2-[(3-bromophenyl)methyl-[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100666095
N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133258870
(2R)-N-butyl-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100608980
(2R)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100621497

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide (CID 100624661) is (2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?
The InChIKey is QNCIPVRPSRMPRY-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H36ClN3O5S/c1-4-5-17-33-31(38)29(19-24-11-7-6-8-12-24)34(21-25-13-9-15-27(32)18-25)30(37)22-35(41(3,39)40)28-16-10-14-26(20-28)23(2)36/h6-16,18,20,29H,4-5,17,19,21-22H2,1-3H3,(H,33,38)/t29-/m0/s1.
What are the key properties of (2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?
(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 598.17 g/mol, XLogP of 4.86, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 100624661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).