(2S)-N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide

C36H40FN3O6S — CID 100647982

IUPAC(2S)-N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C36H40FN3O6S/c1-4-5-22-38-36(42)32(23-27-14-8-6-9-15-27)39(25-28-16-12-13-19-31(28)37)35(41)26-40(29-17-10-7-11-18-29)47(43,44)30-20-21-33(45-2)34(24-30)46-3/h6-21,24,32H,4-5,22-23,25-26H2,1-3H3,(H,38,42)/t32-/m0/s1
InChIKeyWNVLMGMSYJECDB-YTTGMZPUSA-N
MW661.80 g/mol
LogP5.59
Rot. Bonds16

About (2S)-N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide

(2S)-N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 100647982) has the molecular formula C36H40FN3O6S and a molecular weight of 661.80 g/mol. Its IUPAC name is (2S)-N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
PubChem CID100647982
Molecular FormulaC36H40FN3O6S
Molecular Weight661.80 g/mol
Exact Mass661.26
IUPAC Name(2S)-N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C36H40FN3O6S/c1-4-5-22-38-36(42)32(23-27-14-8-6-9-15-27)39(25-28-16-12-13-19-31(28)37)35(41)26-40(29-17-10-7-11-18-29)47(43,44)30-20-21-33(45-2)34(24-30)46-3/h6-21,24,32H,4-5,22-23,25-26H2,1-3H3,(H,38,42)/t32-/m0/s1
InChIKeyWNVLMGMSYJECDB-YTTGMZPUSA-N
XLogP5.59
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.80
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-butyl-2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100648484
2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132644587
(2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100582704
2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132645741
(2S)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100509668
N-butyl-2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133152941
2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132643112
(2R)-N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100647369
(2R)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125069321
(2R)-2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125078892
(2S)-N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100588168
(2R)-N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100561126

Frequently Asked Questions

What is the IUPAC name of (2S)-N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide (CID 100647982) is (2S)-N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of (2S)-N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is WNVLMGMSYJECDB-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H40FN3O6S/c1-4-5-22-38-36(42)32(23-27-14-8-6-9-15-27)39(25-28-16-12-13-19-31(28)37)35(41)26-40(29-17-10-7-11-18-29)47(43,44)30-20-21-33(45-2)34(24-30)46-3/h6-21,24,32H,4-5,22-23,25-26H2,1-3H3,(H,38,42)/t32-/m0/s1.
What are the key properties of (2S)-N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?
(2S)-N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 661.80 g/mol, XLogP of 5.59, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100647982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).