tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-4-methyl-1-oxopentan-2-yl]carbamate

C31H53N3O4 — CID 18047742

About tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18047742) has the molecular formula C31H53N3O4 and a molecular weight of 531.78 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18047742
• Molecular Formula: C31H53N3O4
• Molecular Weight: 531.78 g/mol
• Exact Mass: 531.40
• IUPAC Name: tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CCCCCNC(=O)C(c1cc(C)cc(C)c1)N(CCCCC)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C31H53N3O4/c1-10-12-14-16-32-28(35)27(25-20-23(5)19-24(6)21-25)34(17-15-13-11-2)29(36)26(18-22(3)4)33-30(37)38-31(7,8)9/h19-22,26-27H,10-18H2,1-9H3,(H,32,35)(H,33,37)
• InChIKey: KUJSBSBHUFRZGN-UHFFFAOYSA-N
• XLogP: 6.61
• 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	6.61
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-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18047742) is tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-4-methyl-1-oxopentan-2-yl]carbamate is CCCCCNC(=O)C(c1cc(C)cc(C)c1)N(CCCCC)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is KUJSBSBHUFRZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H53N3O4/c1-10-12-14-16-32-28(35)27(25-20-23(5)19-24(6)21-25)34(17-15-13-11-2)29(36)26(18-22(3)4)33-30(37)38-31(7,8)9/h19-22,26-27H,10-18H2,1-9H3,(H,32,35)(H,33,37).

What are the key properties of tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-4-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 531.78 g/mol, XLogP of 6.61, 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-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18047742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).