(2S)-2-[[(1R,2S)-2-(2-phenylethynyl)cyclohexyl]oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid

C33H41N3O5 — CID 146463002

About (2S)-2-[[(1R,2S)-2-(2-phenylethynyl)cyclohexyl]oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid

(2S)-2-[[(1R,2S)-2-(2-phenylethynyl)cyclohexyl]oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (PubChem CID 146463002) has the molecular formula C33H41N3O5 and a molecular weight of 559.71 g/mol. Its IUPAC name is (2S)-2-[[(1R,2S)-2-(2-phenylethynyl)cyclohexyl]oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1R,2S)-2-(2-phenylethynyl)cyclohexyl]oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
• PubChem CID: 146463002
• Molecular Formula: C33H41N3O5
• Molecular Weight: 559.71 g/mol
• Exact Mass: 559.30
• IUPAC Name: (2S)-2-[[(1R,2S)-2-(2-phenylethynyl)cyclohexyl]oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
• SMILES: O=C(N[C@@H](CCOC1CC(CCc2ccc3c(n2)NCCC3)C1)C(=O)O)O[C@@H]1CCCC[C@H]1C#Cc1ccccc1
• InChI: InChI=1S/C33H41N3O5/c37-32(38)29(36-33(39)41-30-11-5-4-9-25(30)14-12-23-7-2-1-3-8-23)18-20-40-28-21-24(22-28)13-16-27-17-15-26-10-6-19-34-31(26)35-27/h1-3,7-8,15,17,24-25,28-30H,4-6,9-11,13,16,18-22H2,(H,34,35)(H,36,39)(H,37,38)/t24?,25-,28?,29-,30+/m0/s1
• InChIKey: RHPHVYSYXLAXJJ-PNQMYOBQSA-N
• XLogP: 5.35
• TPSA: 109.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.71
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R,2S)-2-(2-phenylethynyl)cyclohexyl]oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?

The IUPAC name of (2S)-2-[[(1R,2S)-2-(2-phenylethynyl)cyclohexyl]oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (CID 146463002) is (2S)-2-[[(1R,2S)-2-(2-phenylethynyl)cyclohexyl]oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid.

What is the SMILES notation for (2S)-2-[[(1R,2S)-2-(2-phenylethynyl)cyclohexyl]oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?

The canonical SMILES for (2S)-2-[[(1R,2S)-2-(2-phenylethynyl)cyclohexyl]oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is O=C(N[C@@H](CCOC1CC(CCc2ccc3c(n2)NCCC3)C1)C(=O)O)O[C@@H]1CCCC[C@H]1C#Cc1ccccc1.

What is the InChIKey of (2S)-2-[[(1R,2S)-2-(2-phenylethynyl)cyclohexyl]oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?

The InChIKey is RHPHVYSYXLAXJJ-PNQMYOBQSA-N. The full InChI is InChI=1S/C33H41N3O5/c37-32(38)29(36-33(39)41-30-11-5-4-9-25(30)14-12-23-7-2-1-3-8-23)18-20-40-28-21-24(22-28)13-16-27-17-15-26-10-6-19-34-31(26)35-27/h1-3,7-8,15,17,24-25,28-30H,4-6,9-11,13,16,18-22H2,(H,34,35)(H,36,39)(H,37,38)/t24?,25-,28?,29-,30+/m0/s1.

What are the key properties of (2S)-2-[[(1R,2S)-2-(2-phenylethynyl)cyclohexyl]oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?

(2S)-2-[[(1R,2S)-2-(2-phenylethynyl)cyclohexyl]oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid has a molecular weight of 559.71 g/mol, XLogP of 5.35, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1R,2S)-2-(2-phenylethynyl)cyclohexyl]oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is sourced from PubChem (CID 146463002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).