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

C27H38ClN3O4S — CID 125073320

IUPAC(2S)-N-[(2S)-butan-2-yl]-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C27H38ClN3O4S/c1-6-21(4)29-27(33)25(7-2)30(19-22-12-10-20(3)11-13-22)26(32)9-8-18-31(36(5,34)35)24-16-14-23(28)15-17-24/h10-17,21,25H,6-9,18-19H2,1-5H3,(H,29,33)/t21-,25-/m0/s1
InChIKeyDKESVTULNPMVEI-OFVILXPXSA-N
MW536.14 g/mol
LogP4.92
Rot. Bonds13

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

(2S)-N-[(2S)-butan-2-yl]-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide (PubChem CID 125073320) has the molecular formula C27H38ClN3O4S and a molecular weight of 536.14 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-butan-2-yl]-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
PubChem CID125073320
Molecular FormulaC27H38ClN3O4S
Molecular Weight536.14 g/mol
Exact Mass535.23
IUPAC Name(2S)-N-[(2S)-butan-2-yl]-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C27H38ClN3O4S/c1-6-21(4)29-27(33)25(7-2)30(19-22-12-10-20(3)11-13-22)26(32)9-8-18-31(36(5,34)35)24-16-14-23(28)15-17-24/h10-17,21,25H,6-9,18-19H2,1-5H3,(H,29,33)/t21-,25-/m0/s1
InChIKeyDKESVTULNPMVEI-OFVILXPXSA-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

(2S)-N-[(2S)-butan-2-yl]-2-[4-(4-methyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 125093906
(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100706980
(2R)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100705959
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 125079983
(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100703980
(2S)-2-[(4-chlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 100576175
2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide
CID 132681162
N-butan-2-yl-2-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 132733977
N-butyl-2-[(4-chlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132735200
(2R)-N-[(2S)-butan-2-yl]-2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 100686076
(2S)-N-[(2S)-butan-2-yl]-2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 125101924
(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 125091022

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide?
The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide (CID 125073320) is (2S)-N-[(2S)-butan-2-yl]-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide is CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O.
What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide?
The InChIKey is DKESVTULNPMVEI-OFVILXPXSA-N. The full InChI is InChI=1S/C27H38ClN3O4S/c1-6-21(4)29-27(33)25(7-2)30(19-22-12-10-20(3)11-13-22)26(32)9-8-18-31(36(5,34)35)24-16-14-23(28)15-17-24/h10-17,21,25H,6-9,18-19H2,1-5H3,(H,29,33)/t21-,25-/m0/s1.
What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide?
(2S)-N-[(2S)-butan-2-yl]-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]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-[(2S)-butan-2-yl]-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 125073320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).