oxan-4-yloxycarbonyloxymethyl (3R)-3-[propan-2-yl-[2,2,7-trimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylate

C33H48N4O10 — CID 140581210

About oxan-4-yloxycarbonyloxymethyl (3R)-3-[propan-2-yl-[2,2,7-trimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylate

oxan-4-yloxycarbonyloxymethyl (3R)-3-[propan-2-yl-[2,2,7-trimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 140581210) has the molecular formula C33H48N4O10 and a molecular weight of 660.76 g/mol. Its IUPAC name is oxan-4-yloxycarbonyloxymethyl (3R)-3-[propan-2-yl-[2,2,7-trimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: oxan-4-yloxycarbonyloxymethyl (3R)-3-[propan-2-yl-[2,2,7-trimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylate
• PubChem CID: 140581210
• Molecular Formula: C33H48N4O10
• Molecular Weight: 660.76 g/mol
• Exact Mass: 660.34
• IUPAC Name: oxan-4-yloxycarbonyloxymethyl (3R)-3-[propan-2-yl-[2,2,7-trimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylate
• SMILES: CCC(=O)NCCN1C(=O)C(C)(C)Oc2cc(C)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)OCOC(=O)OC4CCOCC4)C3)cc21
• InChI: InChI=1S/C33H48N4O10/c1-7-28(38)34-12-14-36-26-18-25(22(4)17-27(26)47-33(5,6)30(36)40)29(39)37(21(2)3)23-9-8-13-35(19-23)31(41)44-20-45-32(42)46-24-10-15-43-16-11-24/h17-18,21,23-24H,7-16,19-20H2,1-6H3,(H,34,38)/t23-/m1/s1
• InChIKey: RXNFYOANRIHBNK-HSZRJFAPSA-N
• XLogP: 3.77
• TPSA: 153.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.76
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of oxan-4-yloxycarbonyloxymethyl (3R)-3-[propan-2-yl-[2,2,7-trimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylate?

The IUPAC name of oxan-4-yloxycarbonyloxymethyl (3R)-3-[propan-2-yl-[2,2,7-trimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylate (CID 140581210) is oxan-4-yloxycarbonyloxymethyl (3R)-3-[propan-2-yl-[2,2,7-trimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylate.

What is the SMILES notation for oxan-4-yloxycarbonyloxymethyl (3R)-3-[propan-2-yl-[2,2,7-trimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylate?

The canonical SMILES for oxan-4-yloxycarbonyloxymethyl (3R)-3-[propan-2-yl-[2,2,7-trimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylate is CCC(=O)NCCN1C(=O)C(C)(C)Oc2cc(C)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)OCOC(=O)OC4CCOCC4)C3)cc21.

What is the InChIKey of oxan-4-yloxycarbonyloxymethyl (3R)-3-[propan-2-yl-[2,2,7-trimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylate?

The InChIKey is RXNFYOANRIHBNK-HSZRJFAPSA-N. The full InChI is InChI=1S/C33H48N4O10/c1-7-28(38)34-12-14-36-26-18-25(22(4)17-27(26)47-33(5,6)30(36)40)29(39)37(21(2)3)23-9-8-13-35(19-23)31(41)44-20-45-32(42)46-24-10-15-43-16-11-24/h17-18,21,23-24H,7-16,19-20H2,1-6H3,(H,34,38)/t23-/m1/s1.

What are the key properties of oxan-4-yloxycarbonyloxymethyl (3R)-3-[propan-2-yl-[2,2,7-trimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylate?

oxan-4-yloxycarbonyloxymethyl (3R)-3-[propan-2-yl-[2,2,7-trimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 660.76 g/mol, XLogP of 3.77, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for oxan-4-yloxycarbonyloxymethyl (3R)-3-[propan-2-yl-[2,2,7-trimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 140581210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).