3-O-ethyl 5-O-methyl 2-[2-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

C27H36ClN3O8 — CID 22841461

About 3-O-ethyl 5-O-methyl 2-[2-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

3-O-ethyl 5-O-methyl 2-[2-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 22841461) has the molecular formula C27H36ClN3O8 and a molecular weight of 566.05 g/mol. Its IUPAC name is 3-O-ethyl 5-O-methyl 2-[2-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-ethyl 5-O-methyl 2-[2-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 22841461
• Molecular Formula: C27H36ClN3O8
• Molecular Weight: 566.05 g/mol
• Exact Mass: 565.22
• IUPAC Name: 3-O-ethyl 5-O-methyl 2-[2-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCOC(=O)C1=C(COCCNC(=O)CC[C@H](N)C(=O)OCC)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
• InChI: InChI=1S/C27H36ClN3O8/c1-5-38-25(33)19(29)11-12-21(32)30-13-14-37-15-20-24(27(35)39-6-2)23(17-9-7-8-10-18(17)28)22(16(3)31-20)26(34)36-4/h7-10,19,23,31H,5-6,11-15,29H2,1-4H3,(H,30,32)/t19-,23?/m0/s1
• InChIKey: JRURLQKMQCWIEF-HSTJUUNISA-N
• XLogP: 2.09
• TPSA: 155.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.05
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-methyl 2-[2-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 3-O-ethyl 5-O-methyl 2-[2-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 22841461) is 3-O-ethyl 5-O-methyl 2-[2-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 3-O-ethyl 5-O-methyl 2-[2-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 3-O-ethyl 5-O-methyl 2-[2-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(COCCNC(=O)CC[C@H](N)C(=O)OCC)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.

What is the InChIKey of 3-O-ethyl 5-O-methyl 2-[2-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is JRURLQKMQCWIEF-HSTJUUNISA-N. The full InChI is InChI=1S/C27H36ClN3O8/c1-5-38-25(33)19(29)11-12-21(32)30-13-14-37-15-20-24(27(35)39-6-2)23(17-9-7-8-10-18(17)28)22(16(3)31-20)26(34)36-4/h7-10,19,23,31H,5-6,11-15,29H2,1-4H3,(H,30,32)/t19-,23?/m0/s1.

What are the key properties of 3-O-ethyl 5-O-methyl 2-[2-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?

3-O-ethyl 5-O-methyl 2-[2-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 566.05 g/mol, XLogP of 2.09, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-ethyl 5-O-methyl 2-[2-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 22841461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).