(2S)-2-[benzyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-[(2R)-butan-2-yl]butanamide

C27H39N3O5S — CID 125105484

IUPAC(2S)-2-[benzyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-[(2R)-butan-2-yl]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O
InChIInChI=1S/C27H39N3O5S/c1-6-21(3)28-27(32)25(7-2)29(20-22-13-9-8-10-14-22)26(31)17-12-18-30(36(5,33)34)23-15-11-16-24(19-23)35-4/h8-11,13-16,19,21,25H,6-7,12,17-18,20H2,1-5H3,(H,28,32)/t21-,25+/m1/s1
InChIKeyYQSIEPXPHRBDQF-BWKNWUBXSA-N
MW517.69 g/mol
LogP3.96
Rot. Bonds14

About (2S)-2-[benzyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-[(2R)-butan-2-yl]butanamide

(2S)-2-[benzyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-[(2R)-butan-2-yl]butanamide (PubChem CID 125105484) has the molecular formula C27H39N3O5S and a molecular weight of 517.69 g/mol. Its IUPAC name is (2S)-2-[benzyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-[(2R)-butan-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-[benzyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-[(2R)-butan-2-yl]butanamide
PubChem CID125105484
Molecular FormulaC27H39N3O5S
Molecular Weight517.69 g/mol
Exact Mass517.26
IUPAC Name(2S)-2-[benzyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-[(2R)-butan-2-yl]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O
InChIInChI=1S/C27H39N3O5S/c1-6-21(3)28-27(32)25(7-2)29(20-22-13-9-8-10-14-22)26(31)17-12-18-30(36(5,33)34)23-15-11-16-24(19-23)35-4/h8-11,13-16,19,21,25H,6-7,12,17-18,20H2,1-5H3,(H,28,32)/t21-,25+/m1/s1
InChIKeyYQSIEPXPHRBDQF-BWKNWUBXSA-N
XLogP3.96
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.69
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[(2R)-butan-2-yl]-2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 125078353
(2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 125091262
(2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 125091263
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 125105704
(2S)-2-[benzyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 125095467
(2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100696736
N-butan-2-yl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132737385
N-butan-2-yl-2-[(3-methoxyphenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132733982
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 125105169
N-butan-2-yl-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132739029
N-ethyl-2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132682864
(2S)-N-[(2S)-butan-2-yl]-2-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 125091898

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-[(2R)-butan-2-yl]butanamide?
The IUPAC name of (2S)-2-[benzyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-[(2R)-butan-2-yl]butanamide (CID 125105484) is (2S)-2-[benzyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-[(2R)-butan-2-yl]butanamide.
What is the SMILES notation for (2S)-2-[benzyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-[(2R)-butan-2-yl]butanamide?
The canonical SMILES for (2S)-2-[benzyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-[(2R)-butan-2-yl]butanamide is CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[benzyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-[(2R)-butan-2-yl]butanamide?
The InChIKey is YQSIEPXPHRBDQF-BWKNWUBXSA-N. The full InChI is InChI=1S/C27H39N3O5S/c1-6-21(3)28-27(32)25(7-2)29(20-22-13-9-8-10-14-22)26(31)17-12-18-30(36(5,33)34)23-15-11-16-24(19-23)35-4/h8-11,13-16,19,21,25H,6-7,12,17-18,20H2,1-5H3,(H,28,32)/t21-,25+/m1/s1.
What are the key properties of (2S)-2-[benzyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-[(2R)-butan-2-yl]butanamide?
(2S)-2-[benzyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-[(2R)-butan-2-yl]butanamide has a molecular weight of 517.69 g/mol, XLogP of 3.96, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-[(2R)-butan-2-yl]butanamide is sourced from PubChem (CID 125105484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).