tert-butyl N-[1-[octyl-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate

C27H45N3O4 — CID 18014798

About tert-butyl N-[1-[octyl-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[octyl-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 18014798) has the molecular formula C27H45N3O4 and a molecular weight of 475.67 g/mol. Its IUPAC name is tert-butyl N-[1-[octyl-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[octyl-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 18014798
• Molecular Formula: C27H45N3O4
• Molecular Weight: 475.67 g/mol
• Exact Mass: 475.34
• IUPAC Name: tert-butyl N-[1-[octyl-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: CCCCCCCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1ccccc1
• InChI: InChI=1S/C27H45N3O4/c1-8-9-10-11-12-16-19-30(25(32)21(4)29-26(33)34-27(5,6)7)23(24(31)28-20(2)3)22-17-14-13-15-18-22/h13-15,17-18,20-21,23H,8-12,16,19H2,1-7H3,(H,28,31)(H,29,33)
• InChIKey: OMQIWTNFPPXRCW-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.67
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[octyl-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[octyl-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate (CID 18014798) is tert-butyl N-[1-[octyl-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[octyl-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[octyl-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate is CCCCCCCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1ccccc1.

What is the InChIKey of tert-butyl N-[1-[octyl-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is OMQIWTNFPPXRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N3O4/c1-8-9-10-11-12-16-19-30(25(32)21(4)29-26(33)34-27(5,6)7)23(24(31)28-20(2)3)22-17-14-13-15-18-22/h13-15,17-18,20-21,23H,8-12,16,19H2,1-7H3,(H,28,31)(H,29,33).

What are the key properties of tert-butyl N-[1-[octyl-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[octyl-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 475.67 g/mol, XLogP of 5.35, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[octyl-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18014798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).