tert-butyl N-[4-amino-1-[octyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate

C30H50N4O5 — CID 18054702

About tert-butyl N-[4-amino-1-[octyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[octyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18054702) has the molecular formula C30H50N4O5 and a molecular weight of 546.75 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[octyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[octyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18054702
• Molecular Formula: C30H50N4O5
• Molecular Weight: 546.75 g/mol
• Exact Mass: 546.38
• IUPAC Name: tert-butyl N-[4-amino-1-[octyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: CCCCCCCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCCCCC)c1ccccc1
• InChI: InChI=1S/C30H50N4O5/c1-6-8-10-11-12-17-21-34(28(37)24(22-25(31)35)33-29(38)39-30(3,4)5)26(23-18-14-13-15-19-23)27(36)32-20-16-9-7-2/h13-15,18-19,24,26H,6-12,16-17,20-22H2,1-5H3,(H2,31,35)(H,32,36)(H,33,38)
• InChIKey: NQKKRDHKNDONGX-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.75
LogP ≤ 5	4.99
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-[octyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[octyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate (CID 18054702) is tert-butyl N-[4-amino-1-[octyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[4-amino-1-[octyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate is CCCCCCCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCCCCC)c1ccccc1.

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

The InChIKey is NQKKRDHKNDONGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50N4O5/c1-6-8-10-11-12-17-21-34(28(37)24(22-25(31)35)33-29(38)39-30(3,4)5)26(23-18-14-13-15-19-23)27(36)32-20-16-9-7-2/h13-15,18-19,24,26H,6-12,16-17,20-22H2,1-5H3,(H2,31,35)(H,32,36)(H,33,38).

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

tert-butyl N-[4-amino-1-[octyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 546.75 g/mol, XLogP of 4.99, 18 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-[octyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18054702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).