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

C34H41N5O6S — CID 68961965

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

3-N-[(2S,3R)-3-hydroxy-4-[1-(3-methyl-1,2-oxazol-5-yl)ethylamino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (PubChem CID 68961965) has the molecular formula C34H41N5O6S and a molecular weight of 647.80 g/mol. Its IUPAC name is 3-N-[(2S,3R)-3-hydroxy-4-[1-(3-methyl-1,2-oxazol-5-yl)ethylamino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[(2S,3R)-3-hydroxy-4-[1-(3-methyl-1,2-oxazol-5-yl)ethylamino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
• PubChem CID: 68961965
• Molecular Formula: C34H41N5O6S
• Molecular Weight: 647.80 g/mol
• Exact Mass: 647.28
• IUPAC Name: 3-N-[(2S,3R)-3-hydroxy-4-[1-(3-methyl-1,2-oxazol-5-yl)ethylamino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
• SMILES: Cc1cc(C(C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N[C@H](C)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)on1
• InChI: InChI=1S/C34H41N5O6S/c1-22-16-32(45-38-22)24(3)35-21-31(40)30(17-25-12-8-6-9-13-25)37-34(42)28-18-27(19-29(20-28)39(4)46(5,43)44)33(41)36-23(2)26-14-10-7-11-15-26/h6-16,18-20,23-24,30-31,35,40H,17,21H2,1-5H3,(H,36,41)(H,37,42)/t23-,24?,30+,31-/m1/s1
• InChIKey: XACKCQWULYRQAA-YLZYAEOASA-N
• XLogP: 3.92
• TPSA: 153.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.80
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2S,3R)-3-hydroxy-4-[1-(3-methyl-1,2-oxazol-5-yl)ethylamino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

The IUPAC name of 3-N-[(2S,3R)-3-hydroxy-4-[1-(3-methyl-1,2-oxazol-5-yl)ethylamino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (CID 68961965) is 3-N-[(2S,3R)-3-hydroxy-4-[1-(3-methyl-1,2-oxazol-5-yl)ethylamino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-[(2S,3R)-3-hydroxy-4-[1-(3-methyl-1,2-oxazol-5-yl)ethylamino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

The canonical SMILES for 3-N-[(2S,3R)-3-hydroxy-4-[1-(3-methyl-1,2-oxazol-5-yl)ethylamino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is Cc1cc(C(C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N[C@H](C)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)on1.

What is the InChIKey of 3-N-[(2S,3R)-3-hydroxy-4-[1-(3-methyl-1,2-oxazol-5-yl)ethylamino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

The InChIKey is XACKCQWULYRQAA-YLZYAEOASA-N. The full InChI is InChI=1S/C34H41N5O6S/c1-22-16-32(45-38-22)24(3)35-21-31(40)30(17-25-12-8-6-9-13-25)37-34(42)28-18-27(19-29(20-28)39(4)46(5,43)44)33(41)36-23(2)26-14-10-7-11-15-26/h6-16,18-20,23-24,30-31,35,40H,17,21H2,1-5H3,(H,36,41)(H,37,42)/t23-,24?,30+,31-/m1/s1.

What are the key properties of 3-N-[(2S,3R)-3-hydroxy-4-[1-(3-methyl-1,2-oxazol-5-yl)ethylamino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

3-N-[(2S,3R)-3-hydroxy-4-[1-(3-methyl-1,2-oxazol-5-yl)ethylamino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide has a molecular weight of 647.80 g/mol, XLogP of 3.92, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[(2S,3R)-3-hydroxy-4-[1-(3-methyl-1,2-oxazol-5-yl)ethylamino]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 68961965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).