(3S,5R)-5-N-cyclopropyl-3-N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-5-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-1-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]piperidine-3,5-dicarboxamide

C40H56N4O8 — CID 143499882

About (3S,5R)-5-N-cyclopropyl-3-N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-5-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-1-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]piperidine-3,5-dicarboxamide

(3S,5R)-5-N-cyclopropyl-3-N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-5-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-1-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]piperidine-3,5-dicarboxamide (PubChem CID 143499882) has the molecular formula C40H56N4O8 and a molecular weight of 720.91 g/mol. Its IUPAC name is (3S,5R)-5-N-cyclopropyl-3-N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-5-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-1-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]piperidine-3,5-dicarboxamide.

Molecular Properties

• Compound Name: (3S,5R)-5-N-cyclopropyl-3-N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-5-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-1-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]piperidine-3,5-dicarboxamide
• PubChem CID: 143499882
• Molecular Formula: C40H56N4O8
• Molecular Weight: 720.91 g/mol
• Exact Mass: 720.41
• IUPAC Name: (3S,5R)-5-N-cyclopropyl-3-N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-5-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-1-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]piperidine-3,5-dicarboxamide
• SMILES: COCCCN1C(=O)C(C)(C)Oc2ccc(N(C(=O)[C@@H]3C[C@H](C(=O)N[C@@H](c4ccccc4)C(C)(C)O)CN(C4OC4OC(C)(C)C)C3)C3CC3)cc21
• InChI: InChI=1S/C40H56N4O8/c1-38(2,3)52-36-35(50-36)42-23-26(33(45)41-32(39(4,5)48)25-13-10-9-11-14-25)21-27(24-42)34(46)44(28-15-16-28)29-17-18-31-30(22-29)43(19-12-20-49-8)37(47)40(6,7)51-31/h9-11,13-14,17-18,22,26-28,32,35-36,48H,12,15-16,19-21,23-24H2,1-8H3,(H,41,45)/t26-,27+,32-,35?,36?/m0/s1
• InChIKey: KCAUZFPKYICZCK-UHJNQKDGSA-N
• XLogP: 4.79
• TPSA: 133.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	720.91
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-N-cyclopropyl-3-N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-5-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-1-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]piperidine-3,5-dicarboxamide?

The IUPAC name of (3S,5R)-5-N-cyclopropyl-3-N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-5-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-1-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]piperidine-3,5-dicarboxamide (CID 143499882) is (3S,5R)-5-N-cyclopropyl-3-N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-5-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-1-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]piperidine-3,5-dicarboxamide.

What is the SMILES notation for (3S,5R)-5-N-cyclopropyl-3-N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-5-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-1-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]piperidine-3,5-dicarboxamide?

The canonical SMILES for (3S,5R)-5-N-cyclopropyl-3-N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-5-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-1-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]piperidine-3,5-dicarboxamide is COCCCN1C(=O)C(C)(C)Oc2ccc(N(C(=O)[C@@H]3C[C@H](C(=O)N[C@@H](c4ccccc4)C(C)(C)O)CN(C4OC4OC(C)(C)C)C3)C3CC3)cc21.

What is the InChIKey of (3S,5R)-5-N-cyclopropyl-3-N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-5-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-1-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]piperidine-3,5-dicarboxamide?

The InChIKey is KCAUZFPKYICZCK-UHJNQKDGSA-N. The full InChI is InChI=1S/C40H56N4O8/c1-38(2,3)52-36-35(50-36)42-23-26(33(45)41-32(39(4,5)48)25-13-10-9-11-14-25)21-27(24-42)34(46)44(28-15-16-28)29-17-18-31-30(22-29)43(19-12-20-49-8)37(47)40(6,7)51-31/h9-11,13-14,17-18,22,26-28,32,35-36,48H,12,15-16,19-21,23-24H2,1-8H3,(H,41,45)/t26-,27+,32-,35?,36?/m0/s1.

What are the key properties of (3S,5R)-5-N-cyclopropyl-3-N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-5-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-1-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]piperidine-3,5-dicarboxamide?

(3S,5R)-5-N-cyclopropyl-3-N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-5-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-1-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]piperidine-3,5-dicarboxamide has a molecular weight of 720.91 g/mol, XLogP of 4.79, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-5-N-cyclopropyl-3-N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-5-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-1-[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]piperidine-3,5-dicarboxamide is sourced from PubChem (CID 143499882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).