tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate

C34H56N4O5 — CID 18066328

About tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18066328) has the molecular formula C34H56N4O5 and a molecular weight of 600.85 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18066328
• Molecular Formula: C34H56N4O5
• Molecular Weight: 600.85 g/mol
• Exact Mass: 600.43
• IUPAC Name: tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: CCCCCCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1ccc(C)c(C)c1
• InChI: InChI=1S/C34H56N4O5/c1-7-8-9-10-11-15-22-38(32(41)28(20-21-29(35)39)37-33(42)43-34(4,5)6)30(26-19-18-24(2)25(3)23-26)31(40)36-27-16-13-12-14-17-27/h18-19,23,27-28,30H,7-17,20-22H2,1-6H3,(H2,35,39)(H,36,40)(H,37,42)
• InChIKey: NQKVVXKIHSSHNU-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.85
LogP ≤ 5	6.14
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-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate (CID 18066328) is tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate is CCCCCCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1ccc(C)c(C)c1.

What is the InChIKey of tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is NQKVVXKIHSSHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H56N4O5/c1-7-8-9-10-11-15-22-38(32(41)28(20-21-29(35)39)37-33(42)43-34(4,5)6)30(26-19-18-24(2)25(3)23-26)31(40)36-27-16-13-12-14-17-27/h18-19,23,27-28,30H,7-17,20-22H2,1-6H3,(H2,35,39)(H,36,40)(H,37,42).

What are the key properties of tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate?

tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 600.85 g/mol, XLogP of 6.14, 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-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18066328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).