methyl (1S,4R,6R,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylate

C33H45FN4O8 — CID 70988833

About methyl (1S,4R,6R,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylate

methyl (1S,4R,6R,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylate (PubChem CID 70988833) has the molecular formula C33H45FN4O8 and a molecular weight of 644.74 g/mol. Its IUPAC name is methyl (1S,4R,6R,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,4R,6R,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylate
• PubChem CID: 70988833
• Molecular Formula: C33H45FN4O8
• Molecular Weight: 644.74 g/mol
• Exact Mass: 644.32
• IUPAC Name: methyl (1S,4R,6R,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylate
• SMILES: COC(=O)[C@@]12C[C@H]1CCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](OC(=O)N3Cc4cccc(F)c4C3)C[C@H]1C(=O)N2
• InChI: InChI=1S/C33H45FN4O8/c1-32(2,3)46-30(42)35-25-14-9-7-5-6-8-12-21-16-33(21,29(41)44-4)36-27(39)26-15-22(18-38(26)28(25)40)45-31(43)37-17-20-11-10-13-24(34)23(20)19-37/h10-11,13,21-22,25-26H,5-9,12,14-19H2,1-4H3,(H,35,42)(H,36,39)/t21-,22-,25+,26+,33-/m1/s1
• InChIKey: GILITHHARBTDSL-NRUHBGCVSA-N
• XLogP: 3.93
• TPSA: 143.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.74
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4R,6R,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylate?

The IUPAC name of methyl (1S,4R,6R,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylate (CID 70988833) is methyl (1S,4R,6R,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylate.

What is the SMILES notation for methyl (1S,4R,6R,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylate?

The canonical SMILES for methyl (1S,4R,6R,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylate is COC(=O)[C@@]12C[C@H]1CCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](OC(=O)N3Cc4cccc(F)c4C3)C[C@H]1C(=O)N2.

What is the InChIKey of methyl (1S,4R,6R,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylate?

The InChIKey is GILITHHARBTDSL-NRUHBGCVSA-N. The full InChI is InChI=1S/C33H45FN4O8/c1-32(2,3)46-30(42)35-25-14-9-7-5-6-8-12-21-16-33(21,29(41)44-4)36-27(39)26-15-22(18-38(26)28(25)40)45-31(43)37-17-20-11-10-13-24(34)23(20)19-37/h10-11,13,21-22,25-26H,5-9,12,14-19H2,1-4H3,(H,35,42)(H,36,39)/t21-,22-,25+,26+,33-/m1/s1.

What are the key properties of methyl (1S,4R,6R,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylate?

methyl (1S,4R,6R,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylate has a molecular weight of 644.74 g/mol, XLogP of 3.93, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,4R,6R,14S,18R)-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecane-4-carboxylate is sourced from PubChem (CID 70988833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).