tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate

C31H50N4O6 — CID 18065908

About tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18065908) has the molecular formula C31H50N4O6 and a molecular weight of 574.76 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18065908
• Molecular Formula: C31H50N4O6
• Molecular Weight: 574.76 g/mol
• Exact Mass: 574.37
• IUPAC Name: tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: CCCCCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1ccc(O)cc1
• InChI: InChI=1S/C31H50N4O6/c1-5-6-7-8-12-21-35(29(39)25(19-20-26(32)37)34-30(40)41-31(2,3)4)27(22-15-17-24(36)18-16-22)28(38)33-23-13-10-9-11-14-23/h15-18,23,25,27,36H,5-14,19-21H2,1-4H3,(H2,32,37)(H,33,38)(H,34,40)
• InChIKey: LNGCBCWFCMWOQR-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.76
LogP ≤ 5	4.84
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-[[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate (CID 18065908) is tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate is CCCCCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1ccc(O)cc1.

What is the InChIKey of tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is LNGCBCWFCMWOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50N4O6/c1-5-6-7-8-12-21-35(29(39)25(19-20-26(32)37)34-30(40)41-31(2,3)4)27(22-15-17-24(36)18-16-22)28(38)33-23-13-10-9-11-14-23/h15-18,23,25,27,36H,5-14,19-21H2,1-4H3,(H2,32,37)(H,33,38)(H,34,40).

What are the key properties of tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate?

tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 574.76 g/mol, XLogP of 4.84, 15 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-[[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18065908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).