tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C31H51N3O5 — CID 18037663

About tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18037663) has the molecular formula C31H51N3O5 and a molecular weight of 545.77 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• PubChem CID: 18037663
• Molecular Formula: C31H51N3O5
• Molecular Weight: 545.77 g/mol
• Exact Mass: 545.38
• IUPAC Name: tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• SMILES: CCCCCCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1ccc(C)cc1
• InChI: InChI=1S/C31H51N3O5/c1-6-7-8-9-10-14-21-34(29(37)26(22-35)33-30(38)39-31(3,4)5)27(24-19-17-23(2)18-20-24)28(36)32-25-15-12-11-13-16-25/h17-20,25-27,35H,6-16,21-22H2,1-5H3,(H,32,36)(H,33,38)
• InChIKey: OTDGVFQBLRTHIY-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.77
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[1-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18037663) is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate is CCCCCCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1ccc(C)cc1.

What is the InChIKey of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The InChIKey is OTDGVFQBLRTHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H51N3O5/c1-6-7-8-9-10-14-21-34(29(37)26(22-35)33-30(38)39-31(3,4)5)27(24-19-17-23(2)18-20-24)28(36)32-25-15-12-11-13-16-25/h17-20,25-27,35H,6-16,21-22H2,1-5H3,(H,32,36)(H,33,38).

What are the key properties of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 545.77 g/mol, XLogP of 5.56, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18037663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).