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

C31H38ClN3O4S — CID 100656940

IUPAC(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H38ClN3O4S/c1-6-24(5)33-31(37)28(7-2)34(20-25-13-9-8-12-23(25)4)30(36)21-35(29-15-11-10-14-27(29)32)40(38,39)26-18-16-22(3)17-19-26/h8-19,24,28H,6-7,20-21H2,1-5H3,(H,33,37)/t24-,28-/m1/s1
InChIKeyZXAAJDGEWHYIFE-UFHPHHKVSA-N
MW584.18 g/mol
LogP5.87
Rot. Bonds12

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

(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide (PubChem CID 100656940) has the molecular formula C31H38ClN3O4S and a molecular weight of 584.18 g/mol. Its IUPAC name is (2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
PubChem CID100656940
Molecular FormulaC31H38ClN3O4S
Molecular Weight584.18 g/mol
Exact Mass583.23
IUPAC Name(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H38ClN3O4S/c1-6-24(5)33-31(37)28(7-2)34(20-25-13-9-8-12-23(25)4)30(36)21-35(29-15-11-10-14-27(29)32)40(38,39)26-18-16-22(3)17-19-26/h8-19,24,28H,6-7,20-21H2,1-5H3,(H,33,37)/t24-,28-/m1/s1
InChIKeyZXAAJDGEWHYIFE-UFHPHHKVSA-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

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Related Compounds

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide
CID 125083258
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100656679
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 125098380
(2S)-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100544858
(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 100690447
N-butan-2-yl-2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132741626
(2S)-2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125094882
(2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 100737130
N-butan-2-yl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132745036
(2S)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125110175
(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 125087241
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125094472

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide?
The IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide (CID 100656940) is (2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for (2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for (2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide is CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide?
The InChIKey is ZXAAJDGEWHYIFE-UFHPHHKVSA-N. The full InChI is InChI=1S/C31H38ClN3O4S/c1-6-24(5)33-31(37)28(7-2)34(20-25-13-9-8-12-23(25)4)30(36)21-35(29-15-11-10-14-27(29)32)40(38,39)26-18-16-22(3)17-19-26/h8-19,24,28H,6-7,20-21H2,1-5H3,(H,33,37)/t24-,28-/m1/s1.
What are the key properties of (2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide?
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-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-[(2R)-butan-2-yl]-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 100656940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).