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

C29H44N4O6 — CID 143390456

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

(5S)-N-cyclopropyl-5-[(4-hydroxy-4-methylpentanoyl)amino]-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide (PubChem CID 143390456) has the molecular formula C29H44N4O6 and a molecular weight of 544.69 g/mol. Its IUPAC name is (5S)-N-cyclopropyl-5-[(4-hydroxy-4-methylpentanoyl)amino]-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (5S)-N-cyclopropyl-5-[(4-hydroxy-4-methylpentanoyl)amino]-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide
• PubChem CID: 143390456
• Molecular Formula: C29H44N4O6
• Molecular Weight: 544.69 g/mol
• Exact Mass: 544.33
• IUPAC Name: (5S)-N-cyclopropyl-5-[(4-hydroxy-4-methylpentanoyl)amino]-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)C3CNC[C@@H](NC(=O)CCC(C)(C)O)C3)C3CC3)cc21
• InChI: InChI=1S/C29H44N4O6/c1-28(2,37)12-11-25(34)31-20-15-19(17-30-18-20)26(35)33(21-7-8-21)22-9-10-24-23(16-22)32(13-6-14-38-5)27(36)29(3,4)39-24/h9-10,16,19-21,30,37H,6-8,11-15,17-18H2,1-5H3,(H,31,34)/t19?,20-/m0/s1
• InChIKey: KOUFZGQFTSNTQY-ANYOKISRSA-N
• XLogP: 2.37
• TPSA: 120.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.69
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	3
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 (5S)-N-cyclopropyl-5-[(4-hydroxy-4-methylpentanoyl)amino]-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide?

The IUPAC name of (5S)-N-cyclopropyl-5-[(4-hydroxy-4-methylpentanoyl)amino]-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide (CID 143390456) is (5S)-N-cyclopropyl-5-[(4-hydroxy-4-methylpentanoyl)amino]-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide.

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

The canonical SMILES for (5S)-N-cyclopropyl-5-[(4-hydroxy-4-methylpentanoyl)amino]-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)C3CNC[C@@H](NC(=O)CCC(C)(C)O)C3)C3CC3)cc21.

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

The InChIKey is KOUFZGQFTSNTQY-ANYOKISRSA-N. The full InChI is InChI=1S/C29H44N4O6/c1-28(2,37)12-11-25(34)31-20-15-19(17-30-18-20)26(35)33(21-7-8-21)22-9-10-24-23(16-22)32(13-6-14-38-5)27(36)29(3,4)39-24/h9-10,16,19-21,30,37H,6-8,11-15,17-18H2,1-5H3,(H,31,34)/t19?,20-/m0/s1.

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

(5S)-N-cyclopropyl-5-[(4-hydroxy-4-methylpentanoyl)amino]-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide has a molecular weight of 544.69 g/mol, XLogP of 2.37, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-N-cyclopropyl-5-[(4-hydroxy-4-methylpentanoyl)amino]-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide is sourced from PubChem (CID 143390456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).