ditert-butyl 2-methyl-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate

C37H48N2O8 — CID 11411171

About ditert-butyl 2-methyl-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate

ditert-butyl 2-methyl-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 11411171) has the molecular formula C37H48N2O8 and a molecular weight of 648.80 g/mol. Its IUPAC name is ditert-butyl 2-methyl-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: ditert-butyl 2-methyl-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 11411171
• Molecular Formula: C37H48N2O8
• Molecular Weight: 648.80 g/mol
• Exact Mass: 648.34
• IUPAC Name: ditert-butyl 2-methyl-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CC1=C(C(=O)OC(C)(C)C)C(c2ccccc2)C(C(=O)OC(C)(C)C)=C(C[C@H](NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)N1
• InChI: InChI=1S/C37H48N2O8/c1-23-28(32(41)45-35(2,3)4)29(25-19-15-12-16-20-25)30(33(42)46-36(5,6)7)26(38-23)21-27(39-34(43)47-37(8,9)10)31(40)44-22-24-17-13-11-14-18-24/h11-20,27,29,38H,21-22H2,1-10H3,(H,39,43)/t27-,29?/m0/s1
• InChIKey: MCYAPZQLQXPJPL-BVOOQYFDSA-N
• XLogP: 6.61
• TPSA: 129.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.80
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
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 ditert-butyl 2-methyl-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of ditert-butyl 2-methyl-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 11411171) is ditert-butyl 2-methyl-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for ditert-butyl 2-methyl-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for ditert-butyl 2-methyl-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate is CC1=C(C(=O)OC(C)(C)C)C(c2ccccc2)C(C(=O)OC(C)(C)C)=C(C[C@H](NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)N1.

What is the InChIKey of ditert-butyl 2-methyl-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is MCYAPZQLQXPJPL-BVOOQYFDSA-N. The full InChI is InChI=1S/C37H48N2O8/c1-23-28(32(41)45-35(2,3)4)29(25-19-15-12-16-20-25)30(33(42)46-36(5,6)7)26(38-23)21-27(39-34(43)47-37(8,9)10)31(40)44-22-24-17-13-11-14-18-24/h11-20,27,29,38H,21-22H2,1-10H3,(H,39,43)/t27-,29?/m0/s1.

What are the key properties of ditert-butyl 2-methyl-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate?

ditert-butyl 2-methyl-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 648.80 g/mol, XLogP of 6.61, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl 2-methyl-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 11411171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).