tert-butyl N-[4-amino-1-[(2-methylcyclopropyl)-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate

C27H42N4O5 — CID 18052197

About tert-butyl N-[4-amino-1-[(2-methylcyclopropyl)-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[(2-methylcyclopropyl)-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18052197) has the molecular formula C27H42N4O5 and a molecular weight of 502.66 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[(2-methylcyclopropyl)-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[(2-methylcyclopropyl)-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18052197
• Molecular Formula: C27H42N4O5
• Molecular Weight: 502.66 g/mol
• Exact Mass: 502.32
• IUPAC Name: tert-butyl N-[4-amino-1-[(2-methylcyclopropyl)-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: CCCCCNC(=O)C(c1ccc(C)cc1)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C1CC1C
• InChI: InChI=1S/C27H42N4O5/c1-7-8-9-14-29-24(33)23(19-12-10-17(2)11-13-19)31(21-15-18(21)3)25(34)20(16-22(28)32)30-26(35)36-27(4,5)6/h10-13,18,20-21,23H,7-9,14-16H2,1-6H3,(H2,28,32)(H,29,33)(H,30,35)
• InChIKey: QPUURMFIBYRTML-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.66
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[4-amino-1-[(2-methylcyclopropyl)-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[(2-methylcyclopropyl)-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate (CID 18052197) is tert-butyl N-[4-amino-1-[(2-methylcyclopropyl)-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-amino-1-[(2-methylcyclopropyl)-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-amino-1-[(2-methylcyclopropyl)-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate is CCCCCNC(=O)C(c1ccc(C)cc1)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C1CC1C.

What is the InChIKey of tert-butyl N-[4-amino-1-[(2-methylcyclopropyl)-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is QPUURMFIBYRTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N4O5/c1-7-8-9-14-29-24(33)23(19-12-10-17(2)11-13-19)31(21-15-18(21)3)25(34)20(16-22(28)32)30-26(35)36-27(4,5)6/h10-13,18,20-21,23H,7-9,14-16H2,1-6H3,(H2,28,32)(H,29,33)(H,30,35).

What are the key properties of tert-butyl N-[4-amino-1-[(2-methylcyclopropyl)-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

tert-butyl N-[4-amino-1-[(2-methylcyclopropyl)-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 502.66 g/mol, XLogP of 3.35, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-amino-1-[(2-methylcyclopropyl)-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18052197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).