(2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide

C35H38FN3O4S — CID 100653419

IUPAC(2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C35H38FN3O4S/c1-3-4-23-37-35(41)33(24-28-14-7-5-8-15-28)38(25-29-19-21-30(36)22-20-29)34(40)26-39(32-18-12-11-13-27(32)2)44(42,43)31-16-9-6-10-17-31/h5-22,33H,3-4,23-26H2,1-2H3,(H,37,41)/t33-/m0/s1
InChIKeyJAENFDBKGNGWCL-XIFFEERXSA-N
MW615.77 g/mol
LogP5.89
Rot. Bonds14

About (2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 100653419) has the molecular formula C35H38FN3O4S and a molecular weight of 615.77 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
PubChem CID100653419
Molecular FormulaC35H38FN3O4S
Molecular Weight615.77 g/mol
Exact Mass615.26
IUPAC Name(2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C35H38FN3O4S/c1-3-4-23-37-35(41)33(24-28-14-7-5-8-15-28)38(25-29-19-21-30(36)22-20-29)34(40)26-39(32-18-12-11-13-27(32)2)44(42,43)31-16-9-6-10-17-31/h5-22,33H,3-4,23-26H2,1-2H3,(H,37,41)/t33-/m0/s1
InChIKeyJAENFDBKGNGWCL-XIFFEERXSA-N
XLogP5.89
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.77
LogP ≤ 55.89
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

2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132633298
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133256964
(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100653604
(2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100599713
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125083863
(2S)-N-butyl-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100654944
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133258345
2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133152784
2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132638296
(2R)-N-butyl-2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100603117
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100599302
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-butylbutanamide
CID 132738293

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide (CID 100653419) is (2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?
The InChIKey is JAENFDBKGNGWCL-XIFFEERXSA-N. The full InChI is InChI=1S/C35H38FN3O4S/c1-3-4-23-37-35(41)33(24-28-14-7-5-8-15-28)38(25-29-19-21-30(36)22-20-29)34(40)26-39(32-18-12-11-13-27(32)2)44(42,43)31-16-9-6-10-17-31/h5-22,33H,3-4,23-26H2,1-2H3,(H,37,41)/t33-/m0/s1.
What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?
(2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 615.77 g/mol, XLogP of 5.89, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 100653419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).