tert-butyl N-[5-amino-1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate

C28H46N4O5 — CID 18064898

About tert-butyl N-[5-amino-1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18064898) has the molecular formula C28H46N4O5 and a molecular weight of 518.70 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18064898
• Molecular Formula: C28H46N4O5
• Molecular Weight: 518.70 g/mol
• Exact Mass: 518.35
• IUPAC Name: tert-butyl N-[5-amino-1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: CCCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1ccc(C)c(C)c1
• InChI: InChI=1S/C28H46N4O5/c1-9-10-11-16-32(24(25(34)30-18(2)3)21-13-12-19(4)20(5)17-21)26(35)22(14-15-23(29)33)31-27(36)37-28(6,7)8/h12-13,17-18,22,24H,9-11,14-16H2,1-8H3,(H2,29,33)(H,30,34)(H,31,36)
• InChIKey: VWUWQZKQJLNNET-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.70
LogP ≤ 5	4.05
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-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate (CID 18064898) is tert-butyl N-[5-amino-1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[5-amino-1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate is CCCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1ccc(C)c(C)c1.

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

The InChIKey is VWUWQZKQJLNNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N4O5/c1-9-10-11-16-32(24(25(34)30-18(2)3)21-13-12-19(4)20(5)17-21)26(35)22(14-15-23(29)33)31-27(36)37-28(6,7)8/h12-13,17-18,22,24H,9-11,14-16H2,1-8H3,(H2,29,33)(H,30,34)(H,31,36).

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

tert-butyl N-[5-amino-1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 518.70 g/mol, XLogP of 4.05, 13 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-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18064898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).