(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide

C31H39N3O4S — CID 125083487

IUPAC(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
SMILESCCc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@@H](C)C(=O)N[C@H](C)CC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H39N3O4S/c1-6-24(4)32-31(36)25(5)33(21-27-17-12-11-15-23(27)3)30(35)22-34(29-20-14-13-16-26(29)7-2)39(37,38)28-18-9-8-10-19-28/h8-20,24-25H,6-7,21-22H2,1-5H3,(H,32,36)/t24-,25+/m1/s1
InChIKeyYADZPTVPVBVOMB-RPBOFIJWSA-N
MW549.74 g/mol
LogP5.08
Rot. Bonds12

About (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide (PubChem CID 125083487) has the molecular formula C31H39N3O4S and a molecular weight of 549.74 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
PubChem CID125083487
Molecular FormulaC31H39N3O4S
Molecular Weight549.74 g/mol
Exact Mass549.27
IUPAC Name(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
SMILESCCc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@@H](C)C(=O)N[C@H](C)CC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H39N3O4S/c1-6-24(4)32-31(36)25(5)33(21-27-17-12-11-15-23(27)3)30(35)22-34(29-20-14-13-16-26(29)7-2)39(37,38)28-18-9-8-10-19-28/h8-20,24-25H,6-7,21-22H2,1-5H3,(H,32,36)/t24-,25+/m1/s1
InChIKeyYADZPTVPVBVOMB-RPBOFIJWSA-N
XLogP5.08
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.74
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide 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

(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125068111
N-butan-2-yl-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132738231
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125083291
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100525135
(2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100525103
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100525082
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100525276
(2R)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100525309
(2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125071872
2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132741629
(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125069883
(2R)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 100525830

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide?
The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide (CID 125083487) is (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide?
The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide is CCc1ccccc1N(CC(=O)N(Cc1ccccc1C)[C@@H](C)C(=O)N[C@H](C)CC)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide?
The InChIKey is YADZPTVPVBVOMB-RPBOFIJWSA-N. The full InChI is InChI=1S/C31H39N3O4S/c1-6-24(4)32-31(36)25(5)33(21-27-17-12-11-15-23(27)3)30(35)22-34(29-20-14-13-16-26(29)7-2)39(37,38)28-18-9-8-10-19-28/h8-20,24-25H,6-7,21-22H2,1-5H3,(H,32,36)/t24-,25+/m1/s1.
What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide?
(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide has a molecular weight of 549.74 g/mol, XLogP of 5.08, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide is sourced from PubChem (CID 125083487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).