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

C32H54N4O5 — CID 18066354

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

tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18066354) has the molecular formula C32H54N4O5 and a molecular weight of 574.81 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18066354
• Molecular Formula: C32H54N4O5
• Molecular Weight: 574.81 g/mol
• Exact Mass: 574.41
• IUPAC Name: tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(2,5-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)NC(C)(C)C)c1cc(C)ccc1C
• InChI: InChI=1S/C32H54N4O5/c1-10-11-12-13-14-15-20-36(29(39)25(18-19-26(33)37)34-30(40)41-32(7,8)9)27(28(38)35-31(4,5)6)24-21-22(2)16-17-23(24)3/h16-17,21,25,27H,10-15,18-20H2,1-9H3,(H2,33,37)(H,34,40)(H,35,38)
• InChIKey: CMRMGAQZYJNEJL-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.81
LogP ≤ 5	5.61
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-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate (CID 18066354) is tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(2,5-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)NC(C)(C)C)c1cc(C)ccc1C.

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

The InChIKey is CMRMGAQZYJNEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54N4O5/c1-10-11-12-13-14-15-20-36(29(39)25(18-19-26(33)37)34-30(40)41-32(7,8)9)27(28(38)35-31(4,5)6)24-21-22(2)16-17-23(24)3/h16-17,21,25,27H,10-15,18-20H2,1-9H3,(H2,33,37)(H,34,40)(H,35,38).

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

tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 574.81 g/mol, XLogP of 5.61, 15 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-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18066354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).