(2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide

C36H40FN3O5S — CID 125093322

IUPAC(2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C36H40FN3O5S/c1-26-11-21-32(22-12-26)46(43,44)40(30-17-19-31(45-5)20-18-30)25-34(41)39(24-28-13-15-29(37)16-14-28)33(35(42)38-36(2,3)4)23-27-9-7-6-8-10-27/h6-22,33H,23-25H2,1-5H3,(H,38,42)/t33-/m1/s1
InChIKeyLCMAHMDCZWYAFT-MGBGTMOVSA-N
MW645.80 g/mol
LogP5.89
Rot. Bonds12

About (2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide

(2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 125093322) has the molecular formula C36H40FN3O5S and a molecular weight of 645.80 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
PubChem CID125093322
Molecular FormulaC36H40FN3O5S
Molecular Weight645.80 g/mol
Exact Mass645.27
IUPAC Name(2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C36H40FN3O5S/c1-26-11-21-32(22-12-26)46(43,44)40(30-17-19-31(45-5)20-18-30)25-34(41)39(24-28-13-15-29(37)16-14-28)33(35(42)38-36(2,3)4)23-27-9-7-6-8-10-27/h6-22,33H,23-25H2,1-5H3,(H,38,42)/t33-/m1/s1
InChIKeyLCMAHMDCZWYAFT-MGBGTMOVSA-N
XLogP5.89
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.80
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-tert-butyl-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125103025
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125089510
N-tert-butyl-2-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133147563
(2R)-N-tert-butyl-2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125110260
N-tert-butyl-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133147575
(2R)-N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125089123
N-tert-butyl-2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133146948
N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide
CID 133263056
(2R)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125092513
N-tert-butyl-2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132746519
(2R)-2-[(4-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125067537
(2R)-N-tert-butyl-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125103508

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide (CID 125093322) is (2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide is COc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The InChIKey is LCMAHMDCZWYAFT-MGBGTMOVSA-N. The full InChI is InChI=1S/C36H40FN3O5S/c1-26-11-21-32(22-12-26)46(43,44)40(30-17-19-31(45-5)20-18-30)25-34(41)39(24-28-13-15-29(37)16-14-28)33(35(42)38-36(2,3)4)23-27-9-7-6-8-10-27/h6-22,33H,23-25H2,1-5H3,(H,38,42)/t33-/m1/s1.
What are the key properties of (2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide?
(2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 645.80 g/mol, XLogP of 5.89, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125093322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).