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

C27H42N4O6 — CID 18063612

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

tert-butyl N-[5-amino-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18063612) has the molecular formula C27H42N4O6 and a molecular weight of 518.66 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18063612
• Molecular Formula: C27H42N4O6
• Molecular Weight: 518.66 g/mol
• Exact Mass: 518.31
• IUPAC Name: tert-butyl N-[5-amino-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: CCCCCNC(=O)C(c1cccc(O)c1)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C1CC1C
• InChI: InChI=1S/C27H42N4O6/c1-6-7-8-14-29-24(34)23(18-10-9-11-19(32)16-18)31(21-15-17(21)2)25(35)20(12-13-22(28)33)30-26(36)37-27(3,4)5/h9-11,16-17,20-21,23,32H,6-8,12-15H2,1-5H3,(H2,28,33)(H,29,34)(H,30,36)
• InChIKey: HPEZRKUJFWDWLM-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.66
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate (CID 18063612) is tert-butyl N-[5-amino-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[5-amino-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate is CCCCCNC(=O)C(c1cccc(O)c1)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C1CC1C.

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

The InChIKey is HPEZRKUJFWDWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N4O6/c1-6-7-8-14-29-24(34)23(18-10-9-11-19(32)16-18)31(21-15-17(21)2)25(35)20(12-13-22(28)33)30-26(36)37-27(3,4)5/h9-11,16-17,20-21,23,32H,6-8,12-15H2,1-5H3,(H2,28,33)(H,29,34)(H,30,36).

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

tert-butyl N-[5-amino-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 518.66 g/mol, XLogP of 3.14, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-amino-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18063612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).