propyl N-[3-cyclohexyl-1-[[5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C27H39N3O6 — CID 175380080

About propyl N-[3-cyclohexyl-1-[[5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate

propyl N-[3-cyclohexyl-1-[[5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 175380080) has the molecular formula C27H39N3O6 and a molecular weight of 501.62 g/mol. Its IUPAC name is propyl N-[3-cyclohexyl-1-[[5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: propyl N-[3-cyclohexyl-1-[[5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 175380080
• Molecular Formula: C27H39N3O6
• Molecular Weight: 501.62 g/mol
• Exact Mass: 501.28
• IUPAC Name: propyl N-[3-cyclohexyl-1-[[5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: CCCOC(=O)NC(CC1CCCCC1)C(=O)NC(C=O)CCC(=O)N1CCOc2ccccc2C1
• InChI: InChI=1S/C27H39N3O6/c1-2-15-36-27(34)29-23(17-20-8-4-3-5-9-20)26(33)28-22(19-31)12-13-25(32)30-14-16-35-24-11-7-6-10-21(24)18-30/h6-7,10-11,19-20,22-23H,2-5,8-9,12-18H2,1H3,(H,28,33)(H,29,34)
• InChIKey: ZDVKEKSILNFEBD-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.62
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propyl N-[3-cyclohexyl-1-[[5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of propyl N-[3-cyclohexyl-1-[[5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 175380080) is propyl N-[3-cyclohexyl-1-[[5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for propyl N-[3-cyclohexyl-1-[[5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for propyl N-[3-cyclohexyl-1-[[5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CCCOC(=O)NC(CC1CCCCC1)C(=O)NC(C=O)CCC(=O)N1CCOc2ccccc2C1.

What is the InChIKey of propyl N-[3-cyclohexyl-1-[[5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is ZDVKEKSILNFEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O6/c1-2-15-36-27(34)29-23(17-20-8-4-3-5-9-20)26(33)28-22(19-31)12-13-25(32)30-14-16-35-24-11-7-6-10-21(24)18-30/h6-7,10-11,19-20,22-23H,2-5,8-9,12-18H2,1H3,(H,28,33)(H,29,34).

What are the key properties of propyl N-[3-cyclohexyl-1-[[5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

propyl N-[3-cyclohexyl-1-[[5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 501.62 g/mol, XLogP of 3.35, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propyl N-[3-cyclohexyl-1-[[5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 175380080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).