(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide

C31H38ClN3O4S — CID 100669374

IUPAC(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
SMILESCC[C@H](C(=O)N[C@@H](C)CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H38ClN3O4S/c1-6-24(5)33-31(37)29(7-2)34(20-25-10-8-9-23(4)19-25)30(36)21-35(27-15-13-26(32)14-16-27)40(38,39)28-17-11-22(3)12-18-28/h8-19,24,29H,6-7,20-21H2,1-5H3,(H,33,37)/t24-,29+/m0/s1
InChIKeyYDGXBZRYCWGERC-PWUYWRBVSA-N
MW584.18 g/mol
LogP5.87
Rot. Bonds12

About (2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide

(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide (PubChem CID 100669374) has the molecular formula C31H38ClN3O4S and a molecular weight of 584.18 g/mol. Its IUPAC name is (2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
PubChem CID100669374
Molecular FormulaC31H38ClN3O4S
Molecular Weight584.18 g/mol
Exact Mass583.23
IUPAC Name(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
SMILESCC[C@H](C(=O)N[C@@H](C)CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H38ClN3O4S/c1-6-24(5)33-31(37)29(7-2)34(20-25-10-8-9-23(4)19-25)30(36)21-35(27-15-13-26(32)14-16-27)40(38,39)28-17-11-22(3)12-18-28/h8-19,24,29H,6-7,20-21H2,1-5H3,(H,33,37)/t24-,29+/m0/s1
InChIKeyYDGXBZRYCWGERC-PWUYWRBVSA-N
XLogP5.87
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.18
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]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

(2R)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100672252
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100672236
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 125095822
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100671665
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100671231
2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-butan-2-ylbutanamide
CID 132743285
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100674382
2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-ethylbutanamide
CID 132688955
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 125073234
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100669473
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 125068163
(2R)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]butanamide
CID 100703624

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?
The IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide (CID 100669374) is (2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for (2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for (2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide is CC[C@H](C(=O)N[C@@H](C)CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?
The InChIKey is YDGXBZRYCWGERC-PWUYWRBVSA-N. The full InChI is InChI=1S/C31H38ClN3O4S/c1-6-24(5)33-31(37)29(7-2)34(20-25-10-8-9-23(4)19-25)30(36)21-35(27-15-13-26(32)14-16-27)40(38,39)28-17-11-22(3)12-18-28/h8-19,24,29H,6-7,20-21H2,1-5H3,(H,33,37)/t24-,29+/m0/s1.
What are the key properties of (2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide has a molecular weight of 584.18 g/mol, XLogP of 5.87, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 100669374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).