(2S)-N-butyl-2-[[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide

C36H40FN3O4S — CID 100593276

IUPAC(2S)-N-butyl-2-[[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C36H40FN3O4S/c1-4-5-22-38-36(42)34(24-29-11-7-6-8-12-29)39(25-30-13-9-10-28(3)23-30)35(41)26-40(32-18-16-31(37)17-19-32)45(43,44)33-20-14-27(2)15-21-33/h6-21,23,34H,4-5,22,24-26H2,1-3H3,(H,38,42)/t34-/m0/s1
InChIKeyPPMJKFZCMOYCCC-UMSFTDKQSA-N
MW629.80 g/mol
LogP6.19
Rot. Bonds14

About (2S)-N-butyl-2-[[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide

(2S)-N-butyl-2-[[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 100593276) has the molecular formula C36H40FN3O4S and a molecular weight of 629.80 g/mol. Its IUPAC name is (2S)-N-butyl-2-[[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-butyl-2-[[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID100593276
Molecular FormulaC36H40FN3O4S
Molecular Weight629.80 g/mol
Exact Mass629.27
IUPAC Name(2S)-N-butyl-2-[[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C36H40FN3O4S/c1-4-5-22-38-36(42)34(24-29-11-7-6-8-12-29)39(25-30-13-9-10-28(3)23-30)35(41)26-40(32-18-16-31(37)17-19-32)45(43,44)33-20-14-27(2)15-21-33/h6-21,23,34H,4-5,22,24-26H2,1-3H3,(H,38,42)/t34-/m0/s1
InChIKeyPPMJKFZCMOYCCC-UMSFTDKQSA-N
XLogP6.19
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.80
LogP ≤ 56.19
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)-N-butyl-2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100592881
(2R)-2-[benzyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100580902
(2R)-N-butyl-2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100595472
(2R)-2-[(3-bromophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100665545
(2S)-2-[[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100746731
(2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100599713
(2R)-N-butyl-2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100603117
N-butyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133204661
(2R)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100592013
(2R)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide
CID 100635850
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133232103
(2R)-N-butyl-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100593389

Frequently Asked Questions

What is the IUPAC name of (2S)-N-butyl-2-[[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-butyl-2-[[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 100593276) is (2S)-N-butyl-2-[[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-butyl-2-[[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-butyl-2-[[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2S)-N-butyl-2-[[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is PPMJKFZCMOYCCC-UMSFTDKQSA-N. The full InChI is InChI=1S/C36H40FN3O4S/c1-4-5-22-38-36(42)34(24-29-11-7-6-8-12-29)39(25-30-13-9-10-28(3)23-30)35(41)26-40(32-18-16-31(37)17-19-32)45(43,44)33-20-14-27(2)15-21-33/h6-21,23,34H,4-5,22,24-26H2,1-3H3,(H,38,42)/t34-/m0/s1.
What are the key properties of (2S)-N-butyl-2-[[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
(2S)-N-butyl-2-[[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 629.80 g/mol, XLogP of 6.19, 14 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-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100593276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).