(3R,5S)-N-cyclopropyl-5-[3-(methoxymethyl)-3-(2-methylpropyl)azetidine-2-carbonyl]-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide

C33H50N4O6 — CID 143500071

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

(3R,5S)-N-cyclopropyl-5-[3-(methoxymethyl)-3-(2-methylpropyl)azetidine-2-carbonyl]-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide (PubChem CID 143500071) has the molecular formula C33H50N4O6 and a molecular weight of 598.79 g/mol. Its IUPAC name is (3R,5S)-N-cyclopropyl-5-[3-(methoxymethyl)-3-(2-methylpropyl)azetidine-2-carbonyl]-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R,5S)-N-cyclopropyl-5-[3-(methoxymethyl)-3-(2-methylpropyl)azetidine-2-carbonyl]-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide
• PubChem CID: 143500071
• Molecular Formula: C33H50N4O6
• Molecular Weight: 598.79 g/mol
• Exact Mass: 598.37
• IUPAC Name: (3R,5S)-N-cyclopropyl-5-[3-(methoxymethyl)-3-(2-methylpropyl)azetidine-2-carbonyl]-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide
• SMILES: COCCCN1C(=O)C(C)(C)Oc2ccc(N(C(=O)[C@H]3CNC[C@@H](C(=O)C4NCC4(COC)CC(C)C)C3)C3CC3)cc21
• InChI: InChI=1S/C33H50N4O6/c1-21(2)16-33(20-42-6)19-35-29(33)28(38)22-14-23(18-34-17-22)30(39)37(24-8-9-24)25-10-11-27-26(15-25)36(12-7-13-41-5)31(40)32(3,4)43-27/h10-11,15,21-24,29,34-35H,7-9,12-14,16-20H2,1-6H3/t22-,23+,29?,33?/m0/s1
• InChIKey: MFJTVMICNHMYNH-SWIARVJISA-N
• XLogP: 3.17
• TPSA: 109.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.79
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-5-[3-(methoxymethyl)-3-(2-methylpropyl)azetidine-2-carbonyl]-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide?

The IUPAC name of (3R,5S)-N-cyclopropyl-5-[3-(methoxymethyl)-3-(2-methylpropyl)azetidine-2-carbonyl]-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide (CID 143500071) is (3R,5S)-N-cyclopropyl-5-[3-(methoxymethyl)-3-(2-methylpropyl)azetidine-2-carbonyl]-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide.

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

The canonical SMILES for (3R,5S)-N-cyclopropyl-5-[3-(methoxymethyl)-3-(2-methylpropyl)azetidine-2-carbonyl]-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide is COCCCN1C(=O)C(C)(C)Oc2ccc(N(C(=O)[C@H]3CNC[C@@H](C(=O)C4NCC4(COC)CC(C)C)C3)C3CC3)cc21.

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

The InChIKey is MFJTVMICNHMYNH-SWIARVJISA-N. The full InChI is InChI=1S/C33H50N4O6/c1-21(2)16-33(20-42-6)19-35-29(33)28(38)22-14-23(18-34-17-22)30(39)37(24-8-9-24)25-10-11-27-26(15-25)36(12-7-13-41-5)31(40)32(3,4)43-27/h10-11,15,21-24,29,34-35H,7-9,12-14,16-20H2,1-6H3/t22-,23+,29?,33?/m0/s1.

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

(3R,5S)-N-cyclopropyl-5-[3-(methoxymethyl)-3-(2-methylpropyl)azetidine-2-carbonyl]-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide has a molecular weight of 598.79 g/mol, XLogP of 3.17, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-N-cyclopropyl-5-[3-(methoxymethyl)-3-(2-methylpropyl)azetidine-2-carbonyl]-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide is sourced from PubChem (CID 143500071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).