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

C26H36ClN3O4S — CID 125079983

IUPAC(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C26H36ClN3O4S/c1-5-20(3)28-26(32)24(6-2)29(19-21-14-16-22(27)17-15-21)25(31)13-10-18-30(35(4,33)34)23-11-8-7-9-12-23/h7-9,11-12,14-17,20,24H,5-6,10,13,18-19H2,1-4H3,(H,28,32)/t20-,24+/m1/s1
InChIKeyGSXJCZWFWIQZPC-YKSBVNFPSA-N
MW522.11 g/mol
LogP4.61
Rot. Bonds13

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

(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide (PubChem CID 125079983) has the molecular formula C26H36ClN3O4S and a molecular weight of 522.11 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
PubChem CID125079983
Molecular FormulaC26H36ClN3O4S
Molecular Weight522.11 g/mol
Exact Mass521.21
IUPAC Name(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C26H36ClN3O4S/c1-5-20(3)28-26(32)24(6-2)29(19-21-14-16-22(27)17-15-21)25(31)13-10-18-30(35(4,33)34)23-11-8-7-9-12-23/h7-9,11-12,14-17,20,24H,5-6,10,13,18-19H2,1-4H3,(H,28,32)/t20-,24+/m1/s1
InChIKeyGSXJCZWFWIQZPC-YKSBVNFPSA-N
XLogP4.61
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.11
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100705959
(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100706980
N-butan-2-yl-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(4-chlorophenyl)methyl]amino]butanamide
CID 132740133
(2S)-N-[(2S)-butan-2-yl]-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 125073320
N-benzyl-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)butanamide
CID 125102709
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132736149
N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
CID 125108441
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 125098077
N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 133228369
(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100703980
(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100706924
(2R)-N-[(2R)-butan-2-yl]-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide
CID 100664555

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide?
The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide (CID 125079983) is (2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide is CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O.
What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide?
The InChIKey is GSXJCZWFWIQZPC-YKSBVNFPSA-N. The full InChI is InChI=1S/C26H36ClN3O4S/c1-5-20(3)28-26(32)24(6-2)29(19-21-14-16-22(27)17-15-21)25(31)13-10-18-30(35(4,33)34)23-11-8-7-9-12-23/h7-9,11-12,14-17,20,24H,5-6,10,13,18-19H2,1-4H3,(H,28,32)/t20-,24+/m1/s1.
What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide?
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide has a molecular weight of 522.11 g/mol, XLogP of 4.61, 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-[(4-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide is sourced from PubChem (CID 125079983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).