tert-butyl N-[2-[[2-(5-aminopentylcarbamoyl)-5-(3-ethylphenyl)-3-pyridinyl]amino]-2-oxoethyl]-N-[(3-methylphenyl)methyl]carbamate

C34H45N5O4 — CID 176581675

About tert-butyl N-[2-[[2-(5-aminopentylcarbamoyl)-5-(3-ethylphenyl)-3-pyridinyl]amino]-2-oxoethyl]-N-[(3-methylphenyl)methyl]carbamate

tert-butyl N-[2-[[2-(5-aminopentylcarbamoyl)-5-(3-ethylphenyl)-3-pyridinyl]amino]-2-oxoethyl]-N-[(3-methylphenyl)methyl]carbamate (PubChem CID 176581675) has the molecular formula C34H45N5O4 and a molecular weight of 587.77 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(5-aminopentylcarbamoyl)-5-(3-ethylphenyl)-3-pyridinyl]amino]-2-oxoethyl]-N-[(3-methylphenyl)methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[2-(5-aminopentylcarbamoyl)-5-(3-ethylphenyl)-3-pyridinyl]amino]-2-oxoethyl]-N-[(3-methylphenyl)methyl]carbamate
• PubChem CID: 176581675
• Molecular Formula: C34H45N5O4
• Molecular Weight: 587.77 g/mol
• Exact Mass: 587.35
• IUPAC Name: tert-butyl N-[2-[[2-(5-aminopentylcarbamoyl)-5-(3-ethylphenyl)-3-pyridinyl]amino]-2-oxoethyl]-N-[(3-methylphenyl)methyl]carbamate
• SMILES: CCc1cccc(-c2cnc(C(=O)NCCCCCN)c(NC(=O)CN(Cc3cccc(C)c3)C(=O)OC(C)(C)C)c2)c1
• InChI: InChI=1S/C34H45N5O4/c1-6-25-13-11-15-27(19-25)28-20-29(31(37-21-28)32(41)36-17-9-7-8-16-35)38-30(40)23-39(33(42)43-34(3,4)5)22-26-14-10-12-24(2)18-26/h10-15,18-21H,6-9,16-17,22-23,35H2,1-5H3,(H,36,41)(H,38,40)
• InChIKey: OESJRSQPEXATHP-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 126.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.77
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[2-[[2-(5-aminopentylcarbamoyl)-5-(3-ethylphenyl)-3-pyridinyl]amino]-2-oxoethyl]-N-[(3-methylphenyl)methyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[2-(5-aminopentylcarbamoyl)-5-(3-ethylphenyl)-3-pyridinyl]amino]-2-oxoethyl]-N-[(3-methylphenyl)methyl]carbamate (CID 176581675) is tert-butyl N-[2-[[2-(5-aminopentylcarbamoyl)-5-(3-ethylphenyl)-3-pyridinyl]amino]-2-oxoethyl]-N-[(3-methylphenyl)methyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[2-(5-aminopentylcarbamoyl)-5-(3-ethylphenyl)-3-pyridinyl]amino]-2-oxoethyl]-N-[(3-methylphenyl)methyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[2-(5-aminopentylcarbamoyl)-5-(3-ethylphenyl)-3-pyridinyl]amino]-2-oxoethyl]-N-[(3-methylphenyl)methyl]carbamate is CCc1cccc(-c2cnc(C(=O)NCCCCCN)c(NC(=O)CN(Cc3cccc(C)c3)C(=O)OC(C)(C)C)c2)c1.

What is the InChIKey of tert-butyl N-[2-[[2-(5-aminopentylcarbamoyl)-5-(3-ethylphenyl)-3-pyridinyl]amino]-2-oxoethyl]-N-[(3-methylphenyl)methyl]carbamate?

The InChIKey is OESJRSQPEXATHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N5O4/c1-6-25-13-11-15-27(19-25)28-20-29(31(37-21-28)32(41)36-17-9-7-8-16-35)38-30(40)23-39(33(42)43-34(3,4)5)22-26-14-10-12-24(2)18-26/h10-15,18-21H,6-9,16-17,22-23,35H2,1-5H3,(H,36,41)(H,38,40).

What are the key properties of tert-butyl N-[2-[[2-(5-aminopentylcarbamoyl)-5-(3-ethylphenyl)-3-pyridinyl]amino]-2-oxoethyl]-N-[(3-methylphenyl)methyl]carbamate?

tert-butyl N-[2-[[2-(5-aminopentylcarbamoyl)-5-(3-ethylphenyl)-3-pyridinyl]amino]-2-oxoethyl]-N-[(3-methylphenyl)methyl]carbamate has a molecular weight of 587.77 g/mol, XLogP of 5.85, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[2-(5-aminopentylcarbamoyl)-5-(3-ethylphenyl)-3-pyridinyl]amino]-2-oxoethyl]-N-[(3-methylphenyl)methyl]carbamate is sourced from PubChem (CID 176581675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).