tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxopentan-2-yl]carbamate

C29H41N3O4 — CID 18021493

About tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18021493) has the molecular formula C29H41N3O4 and a molecular weight of 495.66 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18021493
• Molecular Formula: C29H41N3O4
• Molecular Weight: 495.66 g/mol
• Exact Mass: 495.31
• IUPAC Name: tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: C#CN(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C(=O)NC1CCCCC1)c1cccc(C=C)c1
• InChI: InChI=1S/C29H41N3O4/c1-8-20(4)24(31-28(35)36-29(5,6)7)27(34)32(10-3)25(22-16-14-15-21(9-2)19-22)26(33)30-23-17-12-11-13-18-23/h3,9,14-16,19-20,23-25H,2,8,11-13,17-18H2,1,4-7H3,(H,30,33)(H,31,35)
• InChIKey: YXGAAXUNYPDHSG-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.66
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 18021493) is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxopentan-2-yl]carbamate is C#CN(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C(=O)NC1CCCCC1)c1cccc(C=C)c1.

What is the InChIKey of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is YXGAAXUNYPDHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O4/c1-8-20(4)24(31-28(35)36-29(5,6)7)27(34)32(10-3)25(22-16-14-15-21(9-2)19-22)26(33)30-23-17-12-11-13-18-23/h3,9,14-16,19-20,23-25H,2,8,11-13,17-18H2,1,4-7H3,(H,30,33)(H,31,35).

What are the key properties of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 495.66 g/mol, XLogP of 5.18, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18021493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).