tert-butyl N-[1-[hexyl-[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

C31H53N3O4 — CID 18025391

About tert-butyl N-[1-[hexyl-[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[hexyl-[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18025391) has the molecular formula C31H53N3O4 and a molecular weight of 531.78 g/mol. Its IUPAC name is tert-butyl N-[1-[hexyl-[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[hexyl-[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18025391
• Molecular Formula: C31H53N3O4
• Molecular Weight: 531.78 g/mol
• Exact Mass: 531.40
• IUPAC Name: tert-butyl N-[1-[hexyl-[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CCCCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C(=O)NC(C)CCC)c1cccc(C)c1
• InChI: InChI=1S/C31H53N3O4/c1-10-13-14-15-20-34(29(36)26(23(5)12-3)33-30(37)38-31(7,8)9)27(25-19-16-18-22(4)21-25)28(35)32-24(6)17-11-2/h16,18-19,21,23-24,26-27H,10-15,17,20H2,1-9H3,(H,32,35)(H,33,37)
• InChIKey: DJLAOIWCXKATMV-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.78
LogP ≤ 5	6.69
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-[hexyl-[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[hexyl-[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 18025391) is tert-butyl N-[1-[hexyl-[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[hexyl-[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[hexyl-[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is CCCCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C(=O)NC(C)CCC)c1cccc(C)c1.

What is the InChIKey of tert-butyl N-[1-[hexyl-[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is DJLAOIWCXKATMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H53N3O4/c1-10-13-14-15-20-34(29(36)26(23(5)12-3)33-30(37)38-31(7,8)9)27(25-19-16-18-22(4)21-25)28(35)32-24(6)17-11-2/h16,18-19,21,23-24,26-27H,10-15,17,20H2,1-9H3,(H,32,35)(H,33,37).

What are the key properties of tert-butyl N-[1-[hexyl-[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[1-[hexyl-[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 531.78 g/mol, XLogP of 6.69, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[hexyl-[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18025391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).