2-[4-[[1-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylcyclohepta-1,3,5-trien-1-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-methylpiperidin-3-yl]methyl-formylamino]cyclohexa-1,5-dien-1-yl]-2-methylpropanoic acid

C37H46FN5O5S — CID 167108070

About 2-[4-[[1-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylcyclohepta-1,3,5-trien-1-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-methylpiperidin-3-yl]methyl-formylamino]cyclohexa-1,5-dien-1-yl]-2-methylpropanoic acid

2-[4-[[1-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylcyclohepta-1,3,5-trien-1-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-methylpiperidin-3-yl]methyl-formylamino]cyclohexa-1,5-dien-1-yl]-2-methylpropanoic acid (PubChem CID 167108070) has the molecular formula C37H46FN5O5S and a molecular weight of 691.87 g/mol. Its IUPAC name is 2-[4-[[1-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylcyclohepta-1,3,5-trien-1-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-methylpiperidin-3-yl]methyl-formylamino]cyclohexa-1,5-dien-1-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[[1-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylcyclohepta-1,3,5-trien-1-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-methylpiperidin-3-yl]methyl-formylamino]cyclohexa-1,5-dien-1-yl]-2-methylpropanoic acid
• PubChem CID: 167108070
• Molecular Formula: C37H46FN5O5S
• Molecular Weight: 691.87 g/mol
• Exact Mass: 691.32
• IUPAC Name: 2-[4-[[1-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylcyclohepta-1,3,5-trien-1-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-methylpiperidin-3-yl]methyl-formylamino]cyclohexa-1,5-dien-1-yl]-2-methylpropanoic acid
• SMILES: CCOC(=O)C1=C(CN2CCC(C)C(CN(C=O)C3C=CC(C(C)(C)C(=O)O)=CC3)C2)NC(c2nccs2)=N[C@H]1C1=C(C)C(F)=CC=CC1
• InChI: InChI=1S/C37H46FN5O5S/c1-6-48-35(45)31-30(40-33(34-39-16-18-49-34)41-32(31)28-9-7-8-10-29(38)24(28)3)21-42-17-15-23(2)25(19-42)20-43(22-44)27-13-11-26(12-14-27)37(4,5)36(46)47/h7-8,10-13,16,18,22-23,25,27,32H,6,9,14-15,17,19-21H2,1-5H3,(H,40,41)(H,46,47)/t23?,25?,27?,32-/m0/s1
• InChIKey: JONQXJIRSLVLSX-RLGOIORNSA-N
• XLogP: 5.59
• TPSA: 124.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.87
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylcyclohepta-1,3,5-trien-1-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-methylpiperidin-3-yl]methyl-formylamino]cyclohexa-1,5-dien-1-yl]-2-methylpropanoic acid?

The IUPAC name of 2-[4-[[1-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylcyclohepta-1,3,5-trien-1-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-methylpiperidin-3-yl]methyl-formylamino]cyclohexa-1,5-dien-1-yl]-2-methylpropanoic acid (CID 167108070) is 2-[4-[[1-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylcyclohepta-1,3,5-trien-1-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-methylpiperidin-3-yl]methyl-formylamino]cyclohexa-1,5-dien-1-yl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[4-[[1-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylcyclohepta-1,3,5-trien-1-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-methylpiperidin-3-yl]methyl-formylamino]cyclohexa-1,5-dien-1-yl]-2-methylpropanoic acid?

The canonical SMILES for 2-[4-[[1-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylcyclohepta-1,3,5-trien-1-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-methylpiperidin-3-yl]methyl-formylamino]cyclohexa-1,5-dien-1-yl]-2-methylpropanoic acid is CCOC(=O)C1=C(CN2CCC(C)C(CN(C=O)C3C=CC(C(C)(C)C(=O)O)=CC3)C2)NC(c2nccs2)=N[C@H]1C1=C(C)C(F)=CC=CC1.

What is the InChIKey of 2-[4-[[1-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylcyclohepta-1,3,5-trien-1-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-methylpiperidin-3-yl]methyl-formylamino]cyclohexa-1,5-dien-1-yl]-2-methylpropanoic acid?

The InChIKey is JONQXJIRSLVLSX-RLGOIORNSA-N. The full InChI is InChI=1S/C37H46FN5O5S/c1-6-48-35(45)31-30(40-33(34-39-16-18-49-34)41-32(31)28-9-7-8-10-29(38)24(28)3)21-42-17-15-23(2)25(19-42)20-43(22-44)27-13-11-26(12-14-27)37(4,5)36(46)47/h7-8,10-13,16,18,22-23,25,27,32H,6,9,14-15,17,19-21H2,1-5H3,(H,40,41)(H,46,47)/t23?,25?,27?,32-/m0/s1.

What are the key properties of 2-[4-[[1-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylcyclohepta-1,3,5-trien-1-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-methylpiperidin-3-yl]methyl-formylamino]cyclohexa-1,5-dien-1-yl]-2-methylpropanoic acid?

2-[4-[[1-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylcyclohepta-1,3,5-trien-1-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-methylpiperidin-3-yl]methyl-formylamino]cyclohexa-1,5-dien-1-yl]-2-methylpropanoic acid has a molecular weight of 691.87 g/mol, XLogP of 5.59, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[1-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylcyclohepta-1,3,5-trien-1-yl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-methylpiperidin-3-yl]methyl-formylamino]cyclohexa-1,5-dien-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 167108070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).