tert-butyl N-[1-[heptyl-[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate

C27H45N3O4 — CID 18014558

About tert-butyl N-[1-[heptyl-[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[heptyl-[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 18014558) has the molecular formula C27H45N3O4 and a molecular weight of 475.67 g/mol. Its IUPAC name is tert-butyl N-[1-[heptyl-[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[heptyl-[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 18014558
• Molecular Formula: C27H45N3O4
• Molecular Weight: 475.67 g/mol
• Exact Mass: 475.34
• IUPAC Name: tert-butyl N-[1-[heptyl-[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: CCCCCCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1cccc(C)c1
• InChI: InChI=1S/C27H45N3O4/c1-9-10-11-12-13-17-30(25(32)21(5)29-26(33)34-27(6,7)8)23(24(31)28-19(2)3)22-16-14-15-20(4)18-22/h14-16,18-19,21,23H,9-13,17H2,1-8H3,(H,28,31)(H,29,33)
• InChIKey: USZDGJJSFOQLJF-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.67
LogP ≤ 5	5.27
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-[heptyl-[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[heptyl-[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate (CID 18014558) is tert-butyl N-[1-[heptyl-[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[heptyl-[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[heptyl-[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate is CCCCCCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1cccc(C)c1.

What is the InChIKey of tert-butyl N-[1-[heptyl-[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is USZDGJJSFOQLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N3O4/c1-9-10-11-12-13-17-30(25(32)21(5)29-26(33)34-27(6,7)8)23(24(31)28-19(2)3)22-16-14-15-20(4)18-22/h14-16,18-19,21,23H,9-13,17H2,1-8H3,(H,28,31)(H,29,33).

What are the key properties of tert-butyl N-[1-[heptyl-[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[heptyl-[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 475.67 g/mol, XLogP of 5.27, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[heptyl-[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18014558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).