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

C29H48N4O5 — CID 18063987

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

tert-butyl N-[5-amino-1-[tert-butyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18063987) has the molecular formula C29H48N4O5 and a molecular weight of 532.73 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[tert-butyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[tert-butyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18063987
• Molecular Formula: C29H48N4O5
• Molecular Weight: 532.73 g/mol
• Exact Mass: 532.36
• IUPAC Name: tert-butyl N-[5-amino-1-[tert-butyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: CCCCCNC(=O)C(c1cc(C)cc(C)c1)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C29H48N4O5/c1-10-11-12-15-31-25(35)24(21-17-19(2)16-20(3)18-21)33(28(4,5)6)26(36)22(13-14-23(30)34)32-27(37)38-29(7,8)9/h16-18,22,24H,10-15H2,1-9H3,(H2,30,34)(H,31,35)(H,32,37)
• InChIKey: IHGIVVNIAMARRP-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.73
LogP ≤ 5	4.44
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-[tert-butyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[tert-butyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate (CID 18063987) is tert-butyl N-[5-amino-1-[tert-butyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[5-amino-1-[tert-butyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate is CCCCCNC(=O)C(c1cc(C)cc(C)c1)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C)(C)C.

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

The InChIKey is IHGIVVNIAMARRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48N4O5/c1-10-11-12-15-31-25(35)24(21-17-19(2)16-20(3)18-21)33(28(4,5)6)26(36)22(13-14-23(30)34)32-27(37)38-29(7,8)9/h16-18,22,24H,10-15H2,1-9H3,(H2,30,34)(H,31,35)(H,32,37).

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

tert-butyl N-[5-amino-1-[tert-butyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 532.73 g/mol, XLogP of 4.44, 12 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-[tert-butyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18063987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).