tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-hexylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C30H49N3O5 — CID 18036973

About tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-hexylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-hexylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18036973) has the molecular formula C30H49N3O5 and a molecular weight of 531.74 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-hexylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-hexylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• PubChem CID: 18036973
• Molecular Formula: C30H49N3O5
• Molecular Weight: 531.74 g/mol
• Exact Mass: 531.37
• IUPAC Name: tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-hexylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• SMILES: CCCCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1ccc(C)c(C)c1
• InChI: InChI=1S/C30H49N3O5/c1-7-8-9-13-18-33(28(36)25(20-34)32-29(37)38-30(4,5)6)26(23-17-16-21(2)22(3)19-23)27(35)31-24-14-11-10-12-15-24/h16-17,19,24-26,34H,7-15,18,20H2,1-6H3,(H,31,35)(H,32,37)
• InChIKey: YEOPANUQFMQJOB-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.74
LogP ≤ 5	5.09
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-(3,4-dimethylphenyl)-2-oxoethyl]-hexylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-hexylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18036973) is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-hexylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-hexylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate is CCCCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1ccc(C)c(C)c1.

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

The InChIKey is YEOPANUQFMQJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49N3O5/c1-7-8-9-13-18-33(28(36)25(20-34)32-29(37)38-30(4,5)6)26(23-17-16-21(2)22(3)19-23)27(35)31-24-14-11-10-12-15-24/h16-17,19,24-26,34H,7-15,18,20H2,1-6H3,(H,31,35)(H,32,37).

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

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-hexylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 531.74 g/mol, XLogP of 5.09, 12 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-(3,4-dimethylphenyl)-2-oxoethyl]-hexylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18036973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).