(2S)-2-[(4-chlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C30H36ClN3O4S — CID 100502822

IUPAC(2S)-2-[(4-chlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)c(C)c1
InChIInChI=1S/C30H36ClN3O4S/c1-21(2)32-30(36)28(18-24-9-7-6-8-10-24)33(19-25-12-14-26(31)15-13-25)29(35)20-34(39(5,37)38)27-16-11-22(3)17-23(27)4/h6-17,21,28H,18-20H2,1-5H3,(H,32,36)/t28-/m0/s1
InChIKeyFGJMGKWZLJGBKW-NDEPHWFRSA-N
MW570.16 g/mol
LogP4.89
Rot. Bonds11

About (2S)-2-[(4-chlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

(2S)-2-[(4-chlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 100502822) has the molecular formula C30H36ClN3O4S and a molecular weight of 570.16 g/mol. Its IUPAC name is (2S)-2-[(4-chlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-chlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID100502822
Molecular FormulaC30H36ClN3O4S
Molecular Weight570.16 g/mol
Exact Mass569.21
IUPAC Name(2S)-2-[(4-chlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)c(C)c1
InChIInChI=1S/C30H36ClN3O4S/c1-21(2)32-30(36)28(18-24-9-7-6-8-10-24)33(19-25-12-14-26(31)15-13-25)29(35)20-34(39(5,37)38)27-16-11-22(3)17-23(27)4/h6-17,21,28H,18-20H2,1-5H3,(H,32,36)/t28-/m0/s1
InChIKeyFGJMGKWZLJGBKW-NDEPHWFRSA-N
XLogP4.89
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.16
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133256667
2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133256689
(2R)-2-[benzyl-[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125064402
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133233599
(2R)-2-[(4-chlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125090140
(2R)-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125072148
2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195893
(2R)-2-[(4-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125063929
2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133192192
N-butan-2-yl-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133227877
(2S)-2-[(4-chlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100502811
(2R)-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125065191

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-[(4-chlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 100502822) is (2S)-2-[(4-chlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[(4-chlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-[(4-chlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is Cc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)c(C)c1.
What is the InChIKey of (2S)-2-[(4-chlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is FGJMGKWZLJGBKW-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H36ClN3O4S/c1-21(2)32-30(36)28(18-24-9-7-6-8-10-24)33(19-25-12-14-26(31)15-13-25)29(35)20-34(39(5,37)38)27-16-11-22(3)17-23(27)4/h6-17,21,28H,18-20H2,1-5H3,(H,32,36)/t28-/m0/s1.
What are the key properties of (2S)-2-[(4-chlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
(2S)-2-[(4-chlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 570.16 g/mol, XLogP of 4.89, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-chlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 100502822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).