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

C33H56N4O5 — CID 18066326

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

tert-butyl N-[5-amino-1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18066326) has the molecular formula C33H56N4O5 and a molecular weight of 588.83 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18066326
• Molecular Formula: C33H56N4O5
• Molecular Weight: 588.83 g/mol
• Exact Mass: 588.43
• IUPAC Name: tert-butyl N-[5-amino-1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-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)CCC)c1ccc(C)c(C)c1
• InChI: InChI=1S/C33H56N4O5/c1-9-11-12-13-14-15-21-37(31(40)27(19-20-28(34)38)36-32(41)42-33(6,7)8)29(30(39)35-25(5)16-10-2)26-18-17-23(3)24(4)22-26/h17-18,22,25,27,29H,9-16,19-21H2,1-8H3,(H2,34,38)(H,35,39)(H,36,41)
• InChIKey: VWGMZSQSBHTWJL-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.83
LogP ≤ 5	6.00
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-(pentan-2-ylamino)ethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate (CID 18066326) is tert-butyl N-[5-amino-1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-octylamino]-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-(pentan-2-ylamino)ethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-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)CCC)c1ccc(C)c(C)c1.

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

The InChIKey is VWGMZSQSBHTWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H56N4O5/c1-9-11-12-13-14-15-21-37(31(40)27(19-20-28(34)38)36-32(41)42-33(6,7)8)29(30(39)35-25(5)16-10-2)26-18-17-23(3)24(4)22-26/h17-18,22,25,27,29H,9-16,19-21H2,1-8H3,(H2,34,38)(H,35,39)(H,36,41).

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

tert-butyl N-[5-amino-1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 588.83 g/mol, XLogP of 6.00, 18 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-(pentan-2-ylamino)ethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18066326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).