(2S)-2-[benzyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C31H39N3O6S — CID 100738720

IUPAC(2S)-2-[benzyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)S(C)(=O)=O)c(OC)c1
InChIInChI=1S/C31H39N3O6S/c1-23(2)20-32-31(36)28(18-24-12-8-6-9-13-24)33(21-25-14-10-7-11-15-25)30(35)22-34(41(5,37)38)27-17-16-26(39-3)19-29(27)40-4/h6-17,19,23,28H,18,20-22H2,1-5H3,(H,32,36)/t28-/m0/s1
InChIKeyIGMRCYDIGWSOSO-NDEPHWFRSA-N
MW581.74 g/mol
LogP3.88
Rot. Bonds14

About (2S)-2-[benzyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

(2S)-2-[benzyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 100738720) has the molecular formula C31H39N3O6S and a molecular weight of 581.74 g/mol. Its IUPAC name is (2S)-2-[benzyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[benzyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
PubChem CID100738720
Molecular FormulaC31H39N3O6S
Molecular Weight581.74 g/mol
Exact Mass581.26
IUPAC Name(2S)-2-[benzyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)S(C)(=O)=O)c(OC)c1
InChIInChI=1S/C31H39N3O6S/c1-23(2)20-32-31(36)28(18-24-12-8-6-9-13-24)33(21-25-14-10-7-11-15-25)30(35)22-34(41(5,37)38)27-17-16-26(39-3)19-29(27)40-4/h6-17,19,23,28H,18,20-22H2,1-5H3,(H,32,36)/t28-/m0/s1
InChIKeyIGMRCYDIGWSOSO-NDEPHWFRSA-N
XLogP3.88
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.74
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-bromophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133173355
(2R)-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125082726
(2S)-2-[benzyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100738731
(2R)-2-[(3-bromophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125082815
(2R)-2-[benzyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100581513
2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133201010
2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133154298
N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133231536
(2R)-2-[(2-chlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125085428
(2R)-N-butyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100593867
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125112978
2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133225388

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The IUPAC name of (2S)-2-[benzyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 100738720) is (2S)-2-[benzyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[benzyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[benzyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is COc1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)S(C)(=O)=O)c(OC)c1.
What is the InChIKey of (2S)-2-[benzyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The InChIKey is IGMRCYDIGWSOSO-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H39N3O6S/c1-23(2)20-32-31(36)28(18-24-12-8-6-9-13-24)33(21-25-14-10-7-11-15-25)30(35)22-34(41(5,37)38)27-17-16-26(39-3)19-29(27)40-4/h6-17,19,23,28H,18,20-22H2,1-5H3,(H,32,36)/t28-/m0/s1.
What are the key properties of (2S)-2-[benzyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
(2S)-2-[benzyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 581.74 g/mol, XLogP of 3.88, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 100738720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).