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

C32H49N5O6 — CID 143500001

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

(3S,5R)-5-N-cyclopropyl-3-N-[(3S)-2,5-dimethyl-2-nitrosohexan-3-yl]-5-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3,5-dicarboxamide (PubChem CID 143500001) has the molecular formula C32H49N5O6 and a molecular weight of 599.77 g/mol. Its IUPAC name is (3S,5R)-5-N-cyclopropyl-3-N-[(3S)-2,5-dimethyl-2-nitrosohexan-3-yl]-5-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3,5-dicarboxamide.

Molecular Properties

• Compound Name: (3S,5R)-5-N-cyclopropyl-3-N-[(3S)-2,5-dimethyl-2-nitrosohexan-3-yl]-5-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3,5-dicarboxamide
• PubChem CID: 143500001
• Molecular Formula: C32H49N5O6
• Molecular Weight: 599.77 g/mol
• Exact Mass: 599.37
• IUPAC Name: (3S,5R)-5-N-cyclopropyl-3-N-[(3S)-2,5-dimethyl-2-nitrosohexan-3-yl]-5-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3,5-dicarboxamide
• SMILES: COCCCN1C(=O)C(C)(C)Oc2ccc(N(C(=O)[C@H]3CNC[C@@H](C(=O)N[C@@H](CC(C)C)C(C)(C)N=O)C3)C3CC3)cc21
• InChI: InChI=1S/C32H49N5O6/c1-20(2)15-27(31(3,4)35-41)34-28(38)21-16-22(19-33-18-21)29(39)37(23-9-10-23)24-11-12-26-25(17-24)36(13-8-14-42-7)30(40)32(5,6)43-26/h11-12,17,20-23,27,33H,8-10,13-16,18-19H2,1-7H3,(H,34,38)/t21-,22+,27-/m0/s1
• InChIKey: ADWHARHACCRPFY-XXAUWVGASA-N
• XLogP: 4.02
• TPSA: 129.64 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	599.77
LogP ≤ 5	4.02
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 (3S,5R)-5-N-cyclopropyl-3-N-[(3S)-2,5-dimethyl-2-nitrosohexan-3-yl]-5-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3,5-dicarboxamide?

The IUPAC name of (3S,5R)-5-N-cyclopropyl-3-N-[(3S)-2,5-dimethyl-2-nitrosohexan-3-yl]-5-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3,5-dicarboxamide (CID 143500001) is (3S,5R)-5-N-cyclopropyl-3-N-[(3S)-2,5-dimethyl-2-nitrosohexan-3-yl]-5-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3,5-dicarboxamide.

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

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

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

The InChIKey is ADWHARHACCRPFY-XXAUWVGASA-N. The full InChI is InChI=1S/C32H49N5O6/c1-20(2)15-27(31(3,4)35-41)34-28(38)21-16-22(19-33-18-21)29(39)37(23-9-10-23)24-11-12-26-25(17-24)36(13-8-14-42-7)30(40)32(5,6)43-26/h11-12,17,20-23,27,33H,8-10,13-16,18-19H2,1-7H3,(H,34,38)/t21-,22+,27-/m0/s1.

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

(3S,5R)-5-N-cyclopropyl-3-N-[(3S)-2,5-dimethyl-2-nitrosohexan-3-yl]-5-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3,5-dicarboxamide has a molecular weight of 599.77 g/mol, XLogP of 4.02, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-5-N-cyclopropyl-3-N-[(3S)-2,5-dimethyl-2-nitrosohexan-3-yl]-5-N-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]piperidine-3,5-dicarboxamide is sourced from PubChem (CID 143500001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).