2-[4-(2,6-dichlorophenyl)-3,5-bis(methoxycarbonyl)-6-[2-[2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]ethyl]-3,4-dihydropyridin-2-yl]acetic acid

C35H41Cl2N3O8 — CID 91128229

About 2-[4-(2,6-dichlorophenyl)-3,5-bis(methoxycarbonyl)-6-[2-[2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]ethyl]-3,4-dihydropyridin-2-yl]acetic acid

2-[4-(2,6-dichlorophenyl)-3,5-bis(methoxycarbonyl)-6-[2-[2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]ethyl]-3,4-dihydropyridin-2-yl]acetic acid (PubChem CID 91128229) has the molecular formula C35H41Cl2N3O8 and a molecular weight of 702.63 g/mol. Its IUPAC name is 2-[4-(2,6-dichlorophenyl)-3,5-bis(methoxycarbonyl)-6-[2-[2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]ethyl]-3,4-dihydropyridin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(2,6-dichlorophenyl)-3,5-bis(methoxycarbonyl)-6-[2-[2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]ethyl]-3,4-dihydropyridin-2-yl]acetic acid
• PubChem CID: 91128229
• Molecular Formula: C35H41Cl2N3O8
• Molecular Weight: 702.63 g/mol
• Exact Mass: 701.23
• IUPAC Name: 2-[4-(2,6-dichlorophenyl)-3,5-bis(methoxycarbonyl)-6-[2-[2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]ethyl]-3,4-dihydropyridin-2-yl]acetic acid
• SMILES: COC(=O)C1=C(CCc2ccccc2CN2CCN(C(=O)OC(C)(C)C)CC2)N=C(CC(=O)O)C(C(=O)OC)C1c1c(Cl)cccc1Cl
• InChI: InChI=1S/C35H41Cl2N3O8/c1-35(2,3)48-34(45)40-17-15-39(16-18-40)20-22-10-7-6-9-21(22)13-14-25-29(32(43)46-4)31(28-23(36)11-8-12-24(28)37)30(33(44)47-5)26(38-25)19-27(41)42/h6-12,30-31H,13-20H2,1-5H3,(H,41,42)
• InChIKey: FBHNTYQLFCYCHA-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 135.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.63
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-dichlorophenyl)-3,5-bis(methoxycarbonyl)-6-[2-[2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]ethyl]-3,4-dihydropyridin-2-yl]acetic acid?

The IUPAC name of 2-[4-(2,6-dichlorophenyl)-3,5-bis(methoxycarbonyl)-6-[2-[2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]ethyl]-3,4-dihydropyridin-2-yl]acetic acid (CID 91128229) is 2-[4-(2,6-dichlorophenyl)-3,5-bis(methoxycarbonyl)-6-[2-[2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]ethyl]-3,4-dihydropyridin-2-yl]acetic acid.

What is the SMILES notation for 2-[4-(2,6-dichlorophenyl)-3,5-bis(methoxycarbonyl)-6-[2-[2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]ethyl]-3,4-dihydropyridin-2-yl]acetic acid?

The canonical SMILES for 2-[4-(2,6-dichlorophenyl)-3,5-bis(methoxycarbonyl)-6-[2-[2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]ethyl]-3,4-dihydropyridin-2-yl]acetic acid is COC(=O)C1=C(CCc2ccccc2CN2CCN(C(=O)OC(C)(C)C)CC2)N=C(CC(=O)O)C(C(=O)OC)C1c1c(Cl)cccc1Cl.

What is the InChIKey of 2-[4-(2,6-dichlorophenyl)-3,5-bis(methoxycarbonyl)-6-[2-[2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]ethyl]-3,4-dihydropyridin-2-yl]acetic acid?

The InChIKey is FBHNTYQLFCYCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41Cl2N3O8/c1-35(2,3)48-34(45)40-17-15-39(16-18-40)20-22-10-7-6-9-21(22)13-14-25-29(32(43)46-4)31(28-23(36)11-8-12-24(28)37)30(33(44)47-5)26(38-25)19-27(41)42/h6-12,30-31H,13-20H2,1-5H3,(H,41,42).

What are the key properties of 2-[4-(2,6-dichlorophenyl)-3,5-bis(methoxycarbonyl)-6-[2-[2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]ethyl]-3,4-dihydropyridin-2-yl]acetic acid?

2-[4-(2,6-dichlorophenyl)-3,5-bis(methoxycarbonyl)-6-[2-[2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]ethyl]-3,4-dihydropyridin-2-yl]acetic acid has a molecular weight of 702.63 g/mol, XLogP of 5.91, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2,6-dichlorophenyl)-3,5-bis(methoxycarbonyl)-6-[2-[2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]ethyl]-3,4-dihydropyridin-2-yl]acetic acid is sourced from PubChem (CID 91128229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).