(3R,5S)-N-cyclopropyl-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-5-[(2-phenoxyacetyl)amino]piperidine-3-carboxamide

C31H40N4O6 — CID 15984832

About (3R,5S)-N-cyclopropyl-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-5-[(2-phenoxyacetyl)amino]piperidine-3-carboxamide

(3R,5S)-N-cyclopropyl-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-5-[(2-phenoxyacetyl)amino]piperidine-3-carboxamide (PubChem CID 15984832) has the molecular formula C31H40N4O6 and a molecular weight of 564.68 g/mol. Its IUPAC name is (3R,5S)-N-cyclopropyl-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-5-[(2-phenoxyacetyl)amino]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R,5S)-N-cyclopropyl-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-5-[(2-phenoxyacetyl)amino]piperidine-3-carboxamide
• PubChem CID: 15984832
• Molecular Formula: C31H40N4O6
• Molecular Weight: 564.68 g/mol
• Exact Mass: 564.29
• IUPAC Name: (3R,5S)-N-cyclopropyl-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-5-[(2-phenoxyacetyl)amino]piperidine-3-carboxamide
• SMILES: COCCCN1C(=O)C(C)(C)Oc2ccc(N(C(=O)[C@H]3CNC[C@@H](NC(=O)COc4ccccc4)C3)C3CC3)cc21
• InChI: InChI=1S/C31H40N4O6/c1-31(2)30(38)34(14-7-15-39-3)26-17-24(12-13-27(26)41-31)35(23-10-11-23)29(37)21-16-22(19-32-18-21)33-28(36)20-40-25-8-5-4-6-9-25/h4-6,8-9,12-13,17,21-23,32H,7,10-11,14-16,18-20H2,1-3H3,(H,33,36)/t21-,22+/m1/s1
• InChIKey: GHLJHZUMSMIYOY-YADHBBJMSA-N
• XLogP: 2.90
• TPSA: 109.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.68
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-N-cyclopropyl-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-5-[(2-phenoxyacetyl)amino]piperidine-3-carboxamide?

The IUPAC name of (3R,5S)-N-cyclopropyl-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-5-[(2-phenoxyacetyl)amino]piperidine-3-carboxamide (CID 15984832) is (3R,5S)-N-cyclopropyl-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-5-[(2-phenoxyacetyl)amino]piperidine-3-carboxamide.

What is the SMILES notation for (3R,5S)-N-cyclopropyl-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-5-[(2-phenoxyacetyl)amino]piperidine-3-carboxamide?

The canonical SMILES for (3R,5S)-N-cyclopropyl-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-5-[(2-phenoxyacetyl)amino]piperidine-3-carboxamide is COCCCN1C(=O)C(C)(C)Oc2ccc(N(C(=O)[C@H]3CNC[C@@H](NC(=O)COc4ccccc4)C3)C3CC3)cc21.

What is the InChIKey of (3R,5S)-N-cyclopropyl-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-5-[(2-phenoxyacetyl)amino]piperidine-3-carboxamide?

The InChIKey is GHLJHZUMSMIYOY-YADHBBJMSA-N. The full InChI is InChI=1S/C31H40N4O6/c1-31(2)30(38)34(14-7-15-39-3)26-17-24(12-13-27(26)41-31)35(23-10-11-23)29(37)21-16-22(19-32-18-21)33-28(36)20-40-25-8-5-4-6-9-25/h4-6,8-9,12-13,17,21-23,32H,7,10-11,14-16,18-20H2,1-3H3,(H,33,36)/t21-,22+/m1/s1.

What are the key properties of (3R,5S)-N-cyclopropyl-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-5-[(2-phenoxyacetyl)amino]piperidine-3-carboxamide?

(3R,5S)-N-cyclopropyl-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-5-[(2-phenoxyacetyl)amino]piperidine-3-carboxamide has a molecular weight of 564.68 g/mol, XLogP of 2.90, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-N-cyclopropyl-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-5-[(2-phenoxyacetyl)amino]piperidine-3-carboxamide is sourced from PubChem (CID 15984832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).