(2S)-N-butyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide

C32H41N3O4S — CID 100594297

IUPAC(2S)-N-butyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O
InChIInChI=1S/C32H41N3O4S/c1-6-7-19-33-32(37)30(21-27-15-9-8-10-16-27)34(22-28-17-11-13-24(2)20-28)31(36)23-35(40(5,38)39)29-18-12-14-25(3)26(29)4/h8-18,20,30H,6-7,19,21-23H2,1-5H3,(H,33,37)/t30-/m0/s1
InChIKeyQJSOQVHAKWKFBV-PMERELPUSA-N
MW563.76 g/mol
LogP4.93
Rot. Bonds13

About (2S)-N-butyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide

(2S)-N-butyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 100594297) has the molecular formula C32H41N3O4S and a molecular weight of 563.76 g/mol. Its IUPAC name is (2S)-N-butyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-butyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID100594297
Molecular FormulaC32H41N3O4S
Molecular Weight563.76 g/mol
Exact Mass563.28
IUPAC Name(2S)-N-butyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O
InChIInChI=1S/C32H41N3O4S/c1-6-7-19-33-32(37)30(21-27-15-9-8-10-16-27)34(22-28-17-11-13-24(2)20-28)31(36)23-35(40(5,38)39)29-18-12-14-25(3)26(29)4/h8-18,20,30H,6-7,19,21-23H2,1-5H3,(H,33,37)/t30-/m0/s1
InChIKeyQJSOQVHAKWKFBV-PMERELPUSA-N
XLogP4.93
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.76
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100594882
N-butyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133258134
N-butyl-2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153182
(2R)-N-butyl-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100594201
(2R)-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125067605
(2R)-N-butyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100646542
N-butyl-2-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153181
N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133258759
(2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100620932
(2R)-N-butyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100595299
(2S)-N-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100594138
N-butyl-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133204591

Frequently Asked Questions

What is the IUPAC name of (2S)-N-butyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-butyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 100594297) is (2S)-N-butyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-butyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-butyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O.
What is the InChIKey of (2S)-N-butyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is QJSOQVHAKWKFBV-PMERELPUSA-N. The full InChI is InChI=1S/C32H41N3O4S/c1-6-7-19-33-32(37)30(21-27-15-9-8-10-16-27)34(22-28-17-11-13-24(2)20-28)31(36)23-35(40(5,38)39)29-18-12-14-25(3)26(29)4/h8-18,20,30H,6-7,19,21-23H2,1-5H3,(H,33,37)/t30-/m0/s1.
What are the key properties of (2S)-N-butyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
(2S)-N-butyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 563.76 g/mol, XLogP of 4.93, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-butyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100594297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).