(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide

C27H38ClN3O4S — CID 125094173

IUPAC(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O
InChIInChI=1S/C27H38ClN3O4S/c1-6-21(4)29-27(33)24(7-2)30(19-22-14-9-10-15-23(22)28)26(32)17-12-18-31(36(5,34)35)25-16-11-8-13-20(25)3/h8-11,13-16,21,24H,6-7,12,17-19H2,1-5H3,(H,29,33)/t21-,24+/m1/s1
InChIKeyOSDJUVILDDROEA-QPPBQGQZSA-N
MW536.14 g/mol
LogP4.92
Rot. Bonds13

About (2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide

(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide (PubChem CID 125094173) has the molecular formula C27H38ClN3O4S and a molecular weight of 536.14 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
PubChem CID125094173
Molecular FormulaC27H38ClN3O4S
Molecular Weight536.14 g/mol
Exact Mass535.23
IUPAC Name(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O
InChIInChI=1S/C27H38ClN3O4S/c1-6-21(4)29-27(33)24(7-2)30(19-22-14-9-10-15-23(22)28)26(32)17-12-18-31(36(5,34)35)25-16-11-8-13-20(25)3/h8-11,13-16,21,24H,6-7,12,17-19H2,1-5H3,(H,29,33)/t21-,24+/m1/s1
InChIKeyOSDJUVILDDROEA-QPPBQGQZSA-N
XLogP4.92
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.14
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100696888
(2S)-N-[(2R)-butan-2-yl]-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide
CID 125084407
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100696704
(2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100733889
(2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 125102650
(2S)-N-[(2S)-butan-2-yl]-2-[4-(2-methyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 125068185
(2S)-2-[(2-chlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclohexylbutanamide
CID 100555002
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 125101087
(2R)-N-[(2S)-butan-2-yl]-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(2-chlorophenyl)methyl]amino]butanamide
CID 100696474
(2R)-N-[(2S)-butan-2-yl]-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide
CID 100664567
(2R)-N-[(2R)-butan-2-yl]-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide
CID 100664555
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]butanamide
CID 125093948

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide?
The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide (CID 125094173) is (2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide is CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O.
What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide?
The InChIKey is OSDJUVILDDROEA-QPPBQGQZSA-N. The full InChI is InChI=1S/C27H38ClN3O4S/c1-6-21(4)29-27(33)24(7-2)30(19-22-14-9-10-15-23(22)28)26(32)17-12-18-31(36(5,34)35)25-16-11-8-13-20(25)3/h8-11,13-16,21,24H,6-7,12,17-19H2,1-5H3,(H,29,33)/t21-,24+/m1/s1.
What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide?
(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide has a molecular weight of 536.14 g/mol, XLogP of 4.92, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide is sourced from PubChem (CID 125094173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).