tert-butyl N-[4-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1,4-dioxobutan-2-yl]carbamate

C29H48N4O5 — CID 18053426

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

tert-butyl N-[4-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18053426) has the molecular formula C29H48N4O5 and a molecular weight of 532.73 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18053426
• Molecular Formula: C29H48N4O5
• Molecular Weight: 532.73 g/mol
• Exact Mass: 532.36
• IUPAC Name: tert-butyl N-[4-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: CCCCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(C)CCC)c1ccc(CC)cc1
• InChI: InChI=1S/C29H48N4O5/c1-8-11-12-18-33(27(36)23(19-24(30)34)32-28(37)38-29(5,6)7)25(26(35)31-20(4)13-9-2)22-16-14-21(10-3)15-17-22/h14-17,20,23,25H,8-13,18-19H2,1-7H3,(H2,30,34)(H,31,35)(H,32,37)
• InChIKey: IPCQEVSOCSSXPI-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.73
LogP ≤ 5	4.38
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-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1,4-dioxobutan-2-yl]carbamate (CID 18053426) is tert-butyl N-[4-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1,4-dioxobutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[4-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1,4-dioxobutan-2-yl]carbamate is CCCCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(C)CCC)c1ccc(CC)cc1.

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

The InChIKey is IPCQEVSOCSSXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48N4O5/c1-8-11-12-18-33(27(36)23(19-24(30)34)32-28(37)38-29(5,6)7)25(26(35)31-20(4)13-9-2)22-16-14-21(10-3)15-17-22/h14-17,20,23,25H,8-13,18-19H2,1-7H3,(H2,30,34)(H,31,35)(H,32,37).

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

tert-butyl N-[4-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 532.73 g/mol, XLogP of 4.38, 15 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-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18053426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).