(2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide

C31H38ClN3O4S — CID 100552094

IUPAC(2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H38ClN3O4S/c1-7-24(5)33-31(37)25(6)34(19-26-10-8-9-11-29(26)32)30(36)20-35(27-15-14-22(3)23(4)18-27)40(38,39)28-16-12-21(2)13-17-28/h8-18,24-25H,7,19-20H2,1-6H3,(H,33,37)/t24-,25+/m0/s1
InChIKeyJAQBDPHNWPTGHV-LOSJGSFVSA-N
MW584.18 g/mol
LogP5.79
Rot. Bonds11

About (2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide

(2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide (PubChem CID 100552094) has the molecular formula C31H38ClN3O4S and a molecular weight of 584.18 g/mol. Its IUPAC name is (2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
PubChem CID100552094
Molecular FormulaC31H38ClN3O4S
Molecular Weight584.18 g/mol
Exact Mass583.23
IUPAC Name(2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H38ClN3O4S/c1-7-24(5)33-31(37)25(6)34(19-26-10-8-9-11-29(26)32)30(36)20-35(27-15-14-22(3)23(4)18-27)40(38,39)28-16-12-21(2)13-17-28/h8-18,24-25H,7,19-20H2,1-6H3,(H,33,37)/t24-,25+/m0/s1
InChIKeyJAQBDPHNWPTGHV-LOSJGSFVSA-N
XLogP5.79
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.18
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]propanamide
CID 125104800
N-butan-2-yl-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]propanamide
CID 132751213
N-butan-2-yl-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132746676
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 100526436
(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 125103123
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132739921
N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide
CID 132749824
(2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 100552054
(2R)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100552225
2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132751240
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]amino]butanamide
CID 100692891
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 100530347

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide (CID 100552094) is (2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide.
What is the SMILES notation for (2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The canonical SMILES for (2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide is CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The InChIKey is JAQBDPHNWPTGHV-LOSJGSFVSA-N. The full InChI is InChI=1S/C31H38ClN3O4S/c1-7-24(5)33-31(37)25(6)34(19-26-10-8-9-11-29(26)32)30(36)20-35(27-15-14-22(3)23(4)18-27)40(38,39)28-16-12-21(2)13-17-28/h8-18,24-25H,7,19-20H2,1-6H3,(H,33,37)/t24-,25+/m0/s1.
What are the key properties of (2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
(2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide has a molecular weight of 584.18 g/mol, XLogP of 5.79, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 100552094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).