tert-butyl N-[1-[heptyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C30H51N3O4 — CID 18043017

About tert-butyl N-[1-[heptyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[heptyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18043017) has the molecular formula C30H51N3O4 and a molecular weight of 517.76 g/mol. Its IUPAC name is tert-butyl N-[1-[heptyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[heptyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18043017
• Molecular Formula: C30H51N3O4
• Molecular Weight: 517.76 g/mol
• Exact Mass: 517.39
• IUPAC Name: tert-butyl N-[1-[heptyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCCCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)NCCCCC)c1ccccc1
• InChI: InChI=1S/C30H51N3O4/c1-8-10-12-13-18-22-33(28(35)25(23(3)4)32-29(36)37-30(5,6)7)26(24-19-15-14-16-20-24)27(34)31-21-17-11-9-2/h14-16,19-20,23,25-26H,8-13,17-18,21-22H2,1-7H3,(H,31,34)(H,32,36)
• InChIKey: OGBKJTXBDROXMW-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.76
LogP ≤ 5	6.38
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-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[heptyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18043017) is tert-butyl N-[1-[heptyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[heptyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[heptyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CCCCCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)NCCCCC)c1ccccc1.

What is the InChIKey of tert-butyl N-[1-[heptyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is OGBKJTXBDROXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51N3O4/c1-8-10-12-13-18-22-33(28(35)25(23(3)4)32-29(36)37-30(5,6)7)26(24-19-15-14-16-20-24)27(34)31-21-17-11-9-2/h14-16,19-20,23,25-26H,8-13,17-18,21-22H2,1-7H3,(H,31,34)(H,32,36).

What are the key properties of tert-butyl N-[1-[heptyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[heptyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 517.76 g/mol, XLogP of 6.38, 16 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-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18043017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).