[(2S)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] (4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate

C31H38N4O8 — CID 175947838

About [(2S)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] (4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate

[(2S)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] (4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate (PubChem CID 175947838) has the molecular formula C31H38N4O8 and a molecular weight of 594.67 g/mol. Its IUPAC name is [(2S)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] (4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate.

Molecular Properties

• Compound Name: [(2S)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] (4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate
• PubChem CID: 175947838
• Molecular Formula: C31H38N4O8
• Molecular Weight: 594.67 g/mol
• Exact Mass: 594.27
• IUPAC Name: [(2S)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] (4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate
• SMILES: CCOC(=O)[C@H](COC(=O)C1=C(C)Nc2c(C)cnc(OCC)c2[C@@H]1c1ccc(C#N)cc1OC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C31H38N4O8/c1-9-40-27-25-24(20-12-11-19(14-32)13-22(20)39-8)23(18(4)34-26(25)17(3)15-33-27)29(37)42-16-21(28(36)41-10-2)35-30(38)43-31(5,6)7/h11-13,15,21,24,34H,9-10,16H2,1-8H3,(H,35,38)/t21-,24+/m0/s1
• InChIKey: DSZROOFUUNMYCM-XUZZJYLKSA-N
• XLogP: 4.50
• TPSA: 158.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.67
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] (4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate?

The IUPAC name of [(2S)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] (4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate (CID 175947838) is [(2S)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] (4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate.

What is the SMILES notation for [(2S)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] (4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate?

The canonical SMILES for [(2S)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] (4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate is CCOC(=O)[C@H](COC(=O)C1=C(C)Nc2c(C)cnc(OCC)c2[C@@H]1c1ccc(C#N)cc1OC)NC(=O)OC(C)(C)C.

What is the InChIKey of [(2S)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] (4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate?

The InChIKey is DSZROOFUUNMYCM-XUZZJYLKSA-N. The full InChI is InChI=1S/C31H38N4O8/c1-9-40-27-25-24(20-12-11-19(14-32)13-22(20)39-8)23(18(4)34-26(25)17(3)15-33-27)29(37)42-16-21(28(36)41-10-2)35-30(38)43-31(5,6)7/h11-13,15,21,24,34H,9-10,16H2,1-8H3,(H,35,38)/t21-,24+/m0/s1.

What are the key properties of [(2S)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] (4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate?

[(2S)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] (4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate has a molecular weight of 594.67 g/mol, XLogP of 4.50, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] (4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate is sourced from PubChem (CID 175947838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).