tert-butyl N-[5-amino-1-[2-hydroxyethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate

C25H40N4O7 — CID 18062487

About tert-butyl N-[5-amino-1-[2-hydroxyethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[2-hydroxyethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18062487) has the molecular formula C25H40N4O7 and a molecular weight of 508.62 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[2-hydroxyethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[2-hydroxyethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18062487
• Molecular Formula: C25H40N4O7
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.29
• IUPAC Name: tert-butyl N-[5-amino-1-[2-hydroxyethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: CCCCCNC(=O)C(c1ccc(O)cc1)N(CCO)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H40N4O7/c1-5-6-7-14-27-22(33)21(17-8-10-18(31)11-9-17)29(15-16-30)23(34)19(12-13-20(26)32)28-24(35)36-25(2,3)4/h8-11,19,21,30-31H,5-7,12-16H2,1-4H3,(H2,26,32)(H,27,33)(H,28,35)
• InChIKey: DHZWNXNOEMXRLW-UHFFFAOYSA-N
• XLogP: 1.72
• TPSA: 171.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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-hydroxyethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[2-hydroxyethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate (CID 18062487) is tert-butyl N-[5-amino-1-[2-hydroxyethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[5-amino-1-[2-hydroxyethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate is CCCCCNC(=O)C(c1ccc(O)cc1)N(CCO)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C.

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

The InChIKey is DHZWNXNOEMXRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O7/c1-5-6-7-14-27-22(33)21(17-8-10-18(31)11-9-17)29(15-16-30)23(34)19(12-13-20(26)32)28-24(35)36-25(2,3)4/h8-11,19,21,30-31H,5-7,12-16H2,1-4H3,(H2,26,32)(H,27,33)(H,28,35).

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

tert-butyl N-[5-amino-1-[2-hydroxyethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 508.62 g/mol, XLogP of 1.72, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-amino-1-[2-hydroxyethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18062487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).