tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate

C29H47N3O5 — CID 18020113

About tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate (PubChem CID 18020113) has the molecular formula C29H47N3O5 and a molecular weight of 517.71 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate
• PubChem CID: 18020113
• Molecular Formula: C29H47N3O5
• Molecular Weight: 517.71 g/mol
• Exact Mass: 517.35
• IUPAC Name: tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate
• SMILES: Cc1cccc(C(C(=O)NC2CCCCC2)N(C(=O)CNC(=O)OC(C)(C)C)C(C)CCC(C)C)c1O
• InChI: InChI=1S/C29H47N3O5/c1-19(2)16-17-21(4)32(24(33)18-30-28(36)37-29(5,6)7)25(23-15-11-12-20(3)26(23)34)27(35)31-22-13-9-8-10-14-22/h11-12,15,19,21-22,25,34H,8-10,13-14,16-18H2,1-7H3,(H,30,36)(H,31,35)
• InChIKey: DAILOGLTQDARRU-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.71
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate (CID 18020113) is tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate is Cc1cccc(C(C(=O)NC2CCCCC2)N(C(=O)CNC(=O)OC(C)(C)C)C(C)CCC(C)C)c1O.

What is the InChIKey of tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate?

The InChIKey is DAILOGLTQDARRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N3O5/c1-19(2)16-17-21(4)32(24(33)18-30-28(36)37-29(5,6)7)25(23-15-11-12-20(3)26(23)34)27(35)31-22-13-9-8-10-14-22/h11-12,15,19,21-22,25,34H,8-10,13-14,16-18H2,1-7H3,(H,30,36)(H,31,35).

What are the key properties of tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate?

tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate has a molecular weight of 517.71 g/mol, XLogP of 5.37, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18020113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).