tert-butyl N-[5-amino-1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-hexylamino]-1,5-dioxopentan-2-yl]carbamate

C31H52N4O5 — CID 18065441

About tert-butyl N-[5-amino-1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-hexylamino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-hexylamino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18065441) has the molecular formula C31H52N4O5 and a molecular weight of 560.78 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-hexylamino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-hexylamino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18065441
• Molecular Formula: C31H52N4O5
• Molecular Weight: 560.78 g/mol
• Exact Mass: 560.39
• IUPAC Name: tert-butyl N-[5-amino-1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-hexylamino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: CCCCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(C)CCC)c1ccc(C)cc1C
• InChI: InChI=1S/C31H52N4O5/c1-9-11-12-13-19-35(29(38)25(17-18-26(32)36)34-30(39)40-31(6,7)8)27(28(37)33-23(5)14-10-2)24-16-15-21(3)20-22(24)4/h15-16,20,23,25,27H,9-14,17-19H2,1-8H3,(H2,32,36)(H,33,37)(H,34,39)
• InChIKey: KBTKSCPRXJFGPL-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.78
LogP ≤ 5	5.22
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-[5-amino-1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-hexylamino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-hexylamino]-1,5-dioxopentan-2-yl]carbamate (CID 18065441) is tert-butyl N-[5-amino-1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-hexylamino]-1,5-dioxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-amino-1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-hexylamino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-hexylamino]-1,5-dioxopentan-2-yl]carbamate is CCCCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(C)CCC)c1ccc(C)cc1C.

What is the InChIKey of tert-butyl N-[5-amino-1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-hexylamino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is KBTKSCPRXJFGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52N4O5/c1-9-11-12-13-19-35(29(38)25(17-18-26(32)36)34-30(39)40-31(6,7)8)27(28(37)33-23(5)14-10-2)24-16-15-21(3)20-22(24)4/h15-16,20,23,25,27H,9-14,17-19H2,1-8H3,(H2,32,36)(H,33,37)(H,34,39).

What are the key properties of tert-butyl N-[5-amino-1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-hexylamino]-1,5-dioxopentan-2-yl]carbamate?

tert-butyl N-[5-amino-1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-hexylamino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 560.78 g/mol, XLogP of 5.22, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-amino-1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-hexylamino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18065441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).