tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C29H47N3O5 — CID 18036433

About tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18036433) has the molecular formula C29H47N3O5 and a molecular weight of 517.71 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• PubChem CID: 18036433
• Molecular Formula: C29H47N3O5
• Molecular Weight: 517.71 g/mol
• Exact Mass: 517.35
• IUPAC Name: tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• SMILES: CCCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1cc(C)ccc1C
• InChI: InChI=1S/C29H47N3O5/c1-7-8-12-17-32(27(35)24(19-33)31-28(36)37-29(4,5)6)25(23-18-20(2)15-16-21(23)3)26(34)30-22-13-10-9-11-14-22/h15-16,18,22,24-25,33H,7-14,17,19H2,1-6H3,(H,30,34)(H,31,36)
• InChIKey: RGCXVJCQCBBTSZ-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.71
LogP ≤ 5	4.70
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-(2,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18036433) is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate is CCCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1cc(C)ccc1C.

What is the InChIKey of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The InChIKey is RGCXVJCQCBBTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N3O5/c1-7-8-12-17-32(27(35)24(19-33)31-28(36)37-29(4,5)6)25(23-18-20(2)15-16-21(23)3)26(34)30-22-13-10-9-11-14-22/h15-16,18,22,24-25,33H,7-14,17,19H2,1-6H3,(H,30,34)(H,31,36).

What are the key properties of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 517.71 g/mol, XLogP of 4.70, 11 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-(2,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18036433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).