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

C26H40N4O6 — CID 18062187

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

tert-butyl N-[5-amino-1-[cyclopropyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18062187) has the molecular formula C26H40N4O6 and a molecular weight of 504.63 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[cyclopropyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[cyclopropyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18062187
• Molecular Formula: C26H40N4O6
• Molecular Weight: 504.63 g/mol
• Exact Mass: 504.29
• IUPAC Name: tert-butyl N-[5-amino-1-[cyclopropyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]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)C1CC1
• InChI: InChI=1S/C26H40N4O6/c1-5-6-7-15-28-23(33)22(17-9-8-10-19(31)16-17)30(18-11-12-18)24(34)20(13-14-21(27)32)29-25(35)36-26(2,3)4/h8-10,16,18,20,22,31H,5-7,11-15H2,1-4H3,(H2,27,32)(H,28,33)(H,29,35)
• InChIKey: CDESITVDJHRRBP-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.63
LogP ≤ 5	2.89
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-[cyclopropyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[cyclopropyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate (CID 18062187) is tert-butyl N-[5-amino-1-[cyclopropyl-[1-(3-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-[cyclopropyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[cyclopropyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]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)C1CC1.

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

The InChIKey is CDESITVDJHRRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O6/c1-5-6-7-15-28-23(33)22(17-9-8-10-19(31)16-17)30(18-11-12-18)24(34)20(13-14-21(27)32)29-25(35)36-26(2,3)4/h8-10,16,18,20,22,31H,5-7,11-15H2,1-4H3,(H2,27,32)(H,28,33)(H,29,35).

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

tert-butyl N-[5-amino-1-[cyclopropyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 504.63 g/mol, XLogP of 2.89, 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-[cyclopropyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18062187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).