5-O-ethyl 3-O-methyl 6-[[(2R)-2-formamido-2-phenylethyl]sulfanylmethyl]-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate

C27H29N3O7S — CID 54103683

About 5-O-ethyl 3-O-methyl 6-[[(2R)-2-formamido-2-phenylethyl]sulfanylmethyl]-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate

5-O-ethyl 3-O-methyl 6-[[(2R)-2-formamido-2-phenylethyl]sulfanylmethyl]-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54103683) has the molecular formula C27H29N3O7S and a molecular weight of 539.61 g/mol. Its IUPAC name is 5-O-ethyl 3-O-methyl 6-[[(2R)-2-formamido-2-phenylethyl]sulfanylmethyl]-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-ethyl 3-O-methyl 6-[[(2R)-2-formamido-2-phenylethyl]sulfanylmethyl]-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 54103683
• Molecular Formula: C27H29N3O7S
• Molecular Weight: 539.61 g/mol
• Exact Mass: 539.17
• IUPAC Name: 5-O-ethyl 3-O-methyl 6-[[(2R)-2-formamido-2-phenylethyl]sulfanylmethyl]-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCOC(=O)C1=C(CSC[C@H](NC=O)c2ccccc2)N=C(C)C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C27H29N3O7S/c1-4-37-27(33)25-22(15-38-14-21(28-16-31)18-9-6-5-7-10-18)29-17(2)23(26(32)36-3)24(25)19-11-8-12-20(13-19)30(34)35/h5-13,16,21,23-24H,4,14-15H2,1-3H3,(H,28,31)/t21-,23?,24?/m0/s1
• InChIKey: NCGMKGIHHBDVNY-KHRZNOOSSA-N
• XLogP: 3.98
• TPSA: 137.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.61
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-methyl 6-[[(2R)-2-formamido-2-phenylethyl]sulfanylmethyl]-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 5-O-ethyl 3-O-methyl 6-[[(2R)-2-formamido-2-phenylethyl]sulfanylmethyl]-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate (CID 54103683) is 5-O-ethyl 3-O-methyl 6-[[(2R)-2-formamido-2-phenylethyl]sulfanylmethyl]-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 5-O-ethyl 3-O-methyl 6-[[(2R)-2-formamido-2-phenylethyl]sulfanylmethyl]-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 5-O-ethyl 3-O-methyl 6-[[(2R)-2-formamido-2-phenylethyl]sulfanylmethyl]-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(CSC[C@H](NC=O)c2ccccc2)N=C(C)C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 5-O-ethyl 3-O-methyl 6-[[(2R)-2-formamido-2-phenylethyl]sulfanylmethyl]-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is NCGMKGIHHBDVNY-KHRZNOOSSA-N. The full InChI is InChI=1S/C27H29N3O7S/c1-4-37-27(33)25-22(15-38-14-21(28-16-31)18-9-6-5-7-10-18)29-17(2)23(26(32)36-3)24(25)19-11-8-12-20(13-19)30(34)35/h5-13,16,21,23-24H,4,14-15H2,1-3H3,(H,28,31)/t21-,23?,24?/m0/s1.

What are the key properties of 5-O-ethyl 3-O-methyl 6-[[(2R)-2-formamido-2-phenylethyl]sulfanylmethyl]-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?

5-O-ethyl 3-O-methyl 6-[[(2R)-2-formamido-2-phenylethyl]sulfanylmethyl]-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 539.61 g/mol, XLogP of 3.98, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-ethyl 3-O-methyl 6-[[(2R)-2-formamido-2-phenylethyl]sulfanylmethyl]-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54103683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).