3-N-[(2S,3R)-4-amino-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide

C28H33FN4O5S — CID 11376341

IUPAC3-N-[(2S,3R)-4-amino-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
SMILESC[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIInChI=1S/C28H33FN4O5S/c1-18(20-9-11-23(29)12-10-20)31-27(35)21-14-22(16-24(15-21)33(2)39(3,37)38)28(36)32-25(26(34)17-30)13-19-7-5-4-6-8-19/h4-12,14-16,18,25-26,34H,13,17,30H2,1-3H3,(H,31,35)(H,32,36)/t18-,25+,26-/m1/s1
InChIKeyASSLNEHQIJFAJZ-YKQNXRHISA-N
MW556.66 g/mol
LogP2.37
Rot. Bonds11

About 3-N-[(2S,3R)-4-amino-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide

3-N-[(2S,3R)-4-amino-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide (PubChem CID 11376341) has the molecular formula C28H33FN4O5S and a molecular weight of 556.66 g/mol. Its IUPAC name is 3-N-[(2S,3R)-4-amino-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[(2S,3R)-4-amino-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
PubChem CID11376341
Molecular FormulaC28H33FN4O5S
Molecular Weight556.66 g/mol
Exact Mass556.22
IUPAC Name3-N-[(2S,3R)-4-amino-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
SMILESC[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIInChI=1S/C28H33FN4O5S/c1-18(20-9-11-23(29)12-10-20)31-27(35)21-14-22(16-24(15-21)33(2)39(3,37)38)28(36)32-25(26(34)17-30)13-19-7-5-4-6-8-19/h4-12,14-16,18,25-26,34H,13,17,30H2,1-3H3,(H,31,35)(H,32,36)/t18-,25+,26-/m1/s1
InChIKeyASSLNEHQIJFAJZ-YKQNXRHISA-N
XLogP2.37
TPSA141.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.66
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-N-[(2S,3R)-4-amino-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2S,3R)-4-amino-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-[(2S,3R)-4-amino-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide (CID 11376341) is 3-N-[(2S,3R)-4-amino-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-[(2S,3R)-4-amino-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-[(2S,3R)-4-amino-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide is C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1.
What is the InChIKey of 3-N-[(2S,3R)-4-amino-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide?
The InChIKey is ASSLNEHQIJFAJZ-YKQNXRHISA-N. The full InChI is InChI=1S/C28H33FN4O5S/c1-18(20-9-11-23(29)12-10-20)31-27(35)21-14-22(16-24(15-21)33(2)39(3,37)38)28(36)32-25(26(34)17-30)13-19-7-5-4-6-8-19/h4-12,14-16,18,25-26,34H,13,17,30H2,1-3H3,(H,31,35)(H,32,36)/t18-,25+,26-/m1/s1.
What are the key properties of 3-N-[(2S,3R)-4-amino-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide?
3-N-[(2S,3R)-4-amino-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide has a molecular weight of 556.66 g/mol, XLogP of 2.37, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(2S,3R)-4-amino-3-hydroxy-1-phenylbutan-2-yl]-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide is sourced from PubChem (CID 11376341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).