benzyl (4S)-4-[(E)-[7-[2-(methoxymethoxy)-5-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C39H45N3O10 — CID 11787409

About benzyl (4S)-4-[(E)-[7-[2-(methoxymethoxy)-5-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

benzyl (4S)-4-[(E)-[7-[2-(methoxymethoxy)-5-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 11787409) has the molecular formula C39H45N3O10 and a molecular weight of 715.80 g/mol. Its IUPAC name is benzyl (4S)-4-[(E)-[7-[2-(methoxymethoxy)-5-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: benzyl (4S)-4-[(E)-[7-[2-(methoxymethoxy)-5-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• PubChem CID: 11787409
• Molecular Formula: C39H45N3O10
• Molecular Weight: 715.80 g/mol
• Exact Mass: 715.31
• IUPAC Name: benzyl (4S)-4-[(E)-[7-[2-(methoxymethoxy)-5-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• SMILES: COCOc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)cc1-c1cccc2c1NC(=O)/C2=C/[C@H]1COC(C)(C)N1C(=O)OCc1ccccc1
• InChI: InChI=1S/C39H45N3O10/c1-38(2,3)52-36(45)40-31(35(44)48-7)19-25-16-17-32(50-23-47-6)29(18-25)27-14-11-15-28-30(34(43)41-33(27)28)20-26-22-51-39(4,5)42(26)37(46)49-21-24-12-9-8-10-13-24/h8-18,20,26,31H,19,21-23H2,1-7H3,(H,40,45)(H,41,43)/b30-20+/t26-,31-/m0/s1
• InChIKey: GZWQWSHGESRYCE-DVHXYKMCSA-N
• XLogP: 6.05
• TPSA: 150.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.80
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-4-[(E)-[7-[2-(methoxymethoxy)-5-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The IUPAC name of benzyl (4S)-4-[(E)-[7-[2-(methoxymethoxy)-5-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 11787409) is benzyl (4S)-4-[(E)-[7-[2-(methoxymethoxy)-5-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for benzyl (4S)-4-[(E)-[7-[2-(methoxymethoxy)-5-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for benzyl (4S)-4-[(E)-[7-[2-(methoxymethoxy)-5-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is COCOc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)cc1-c1cccc2c1NC(=O)/C2=C/[C@H]1COC(C)(C)N1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (4S)-4-[(E)-[7-[2-(methoxymethoxy)-5-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The InChIKey is GZWQWSHGESRYCE-DVHXYKMCSA-N. The full InChI is InChI=1S/C39H45N3O10/c1-38(2,3)52-36(45)40-31(35(44)48-7)19-25-16-17-32(50-23-47-6)29(18-25)27-14-11-15-28-30(34(43)41-33(27)28)20-26-22-51-39(4,5)42(26)37(46)49-21-24-12-9-8-10-13-24/h8-18,20,26,31H,19,21-23H2,1-7H3,(H,40,45)(H,41,43)/b30-20+/t26-,31-/m0/s1.

What are the key properties of benzyl (4S)-4-[(E)-[7-[2-(methoxymethoxy)-5-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

benzyl (4S)-4-[(E)-[7-[2-(methoxymethoxy)-5-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 715.80 g/mol, XLogP of 6.05, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (4S)-4-[(E)-[7-[2-(methoxymethoxy)-5-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-2-oxo-1H-indol-3-ylidene]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 11787409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).