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

C35H38FN3O4S — CID 125083863

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
SMILESCc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C35H38FN3O4S/c1-26-13-11-12-18-31(26)39(44(42,43)30-16-9-6-10-17-30)25-33(40)38(24-28-19-21-29(36)22-20-28)32(34(41)37-35(2,3)4)23-27-14-7-5-8-15-27/h5-22,32H,23-25H2,1-4H3,(H,37,41)/t32-/m1/s1
InChIKeyBVZCBFZITLFDEC-JGCGQSQUSA-N
MW615.77 g/mol
LogP5.88
Rot. Bonds11

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

(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide (PubChem CID 125083863) has the molecular formula C35H38FN3O4S and a molecular weight of 615.77 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
PubChem CID125083863
Molecular FormulaC35H38FN3O4S
Molecular Weight615.77 g/mol
Exact Mass615.26
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
SMILESCc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C35H38FN3O4S/c1-26-13-11-12-18-31(26)39(44(42,43)30-16-9-6-10-17-30)25-33(40)38(24-28-19-21-29(36)22-20-28)32(34(41)37-35(2,3)4)23-27-14-7-5-8-15-27/h5-22,32H,23-25H2,1-4H3,(H,37,41)/t32-/m1/s1
InChIKeyBVZCBFZITLFDEC-JGCGQSQUSA-N
XLogP5.88
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.77
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133263408
(2R)-N-tert-butyl-2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125106001
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)-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100653419
2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-benzylamino]-N-tert-butyl-3-phenylpropanamide
CID 133146447
2-[benzyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133146501
(2R)-2-[benzyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125110819
(2R)-N-tert-butyl-2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125110260
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133263491
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125089510
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125105193

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide (CID 125083863) is (2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide is Cc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The InChIKey is BVZCBFZITLFDEC-JGCGQSQUSA-N. The full InChI is InChI=1S/C35H38FN3O4S/c1-26-13-11-12-18-31(26)39(44(42,43)30-16-9-6-10-17-30)25-33(40)38(24-28-19-21-29(36)22-20-28)32(34(41)37-35(2,3)4)23-27-14-7-5-8-15-27/h5-22,32H,23-25H2,1-4H3,(H,37,41)/t32-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide has a molecular weight of 615.77 g/mol, XLogP of 5.88, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide is sourced from PubChem (CID 125083863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).