ethyl (1S,4R,6S,14S,18R)-18-isoquinolin-1-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-(2-nitrophenyl)sulfonyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

C39H46N6O11S — CID 91029746

About ethyl (1S,4R,6S,14S,18R)-18-isoquinolin-1-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-(2-nitrophenyl)sulfonyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

ethyl (1S,4R,6S,14S,18R)-18-isoquinolin-1-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-(2-nitrophenyl)sulfonyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (PubChem CID 91029746) has the molecular formula C39H46N6O11S and a molecular weight of 806.89 g/mol. Its IUPAC name is ethyl (1S,4R,6S,14S,18R)-18-isoquinolin-1-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-(2-nitrophenyl)sulfonyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.

Molecular Properties

• Compound Name: ethyl (1S,4R,6S,14S,18R)-18-isoquinolin-1-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-(2-nitrophenyl)sulfonyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
• PubChem CID: 91029746
• Molecular Formula: C39H46N6O11S
• Molecular Weight: 806.89 g/mol
• Exact Mass: 806.29
• IUPAC Name: ethyl (1S,4R,6S,14S,18R)-18-isoquinolin-1-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-(2-nitrophenyl)sulfonyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
• SMILES: CCOC(=O)[C@@]12C[C@H]1C=CCCCN(S(=O)(=O)c1ccccc1[N+](=O)[O-])C[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](Oc3nccc4ccccc34)C[C@H]1C(=O)N2
• InChI: InChI=1S/C39H46N6O11S/c1-5-54-36(48)39-22-26(39)14-7-6-12-20-43(57(52,53)32-17-11-10-16-30(32)45(50)51)24-29(41-37(49)56-38(2,3)4)35(47)44-23-27(21-31(44)33(46)42-39)55-34-28-15-9-8-13-25(28)18-19-40-34/h7-11,13-19,26-27,29,31H,5-6,12,20-24H2,1-4H3,(H,41,49)(H,42,46)/t26-,27-,29+,31+,39-/m1/s1
• InChIKey: XWMIRKAFLNERMQ-FVKDYNPESA-N
• XLogP: 3.86
• TPSA: 216.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.89
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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 ethyl (1S,4R,6S,14S,18R)-18-isoquinolin-1-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-(2-nitrophenyl)sulfonyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

The IUPAC name of ethyl (1S,4R,6S,14S,18R)-18-isoquinolin-1-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-(2-nitrophenyl)sulfonyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (CID 91029746) is ethyl (1S,4R,6S,14S,18R)-18-isoquinolin-1-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-(2-nitrophenyl)sulfonyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.

What is the SMILES notation for ethyl (1S,4R,6S,14S,18R)-18-isoquinolin-1-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-(2-nitrophenyl)sulfonyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

The canonical SMILES for ethyl (1S,4R,6S,14S,18R)-18-isoquinolin-1-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-(2-nitrophenyl)sulfonyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is CCOC(=O)[C@@]12C[C@H]1C=CCCCN(S(=O)(=O)c1ccccc1[N+](=O)[O-])C[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](Oc3nccc4ccccc34)C[C@H]1C(=O)N2.

What is the InChIKey of ethyl (1S,4R,6S,14S,18R)-18-isoquinolin-1-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-(2-nitrophenyl)sulfonyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

The InChIKey is XWMIRKAFLNERMQ-FVKDYNPESA-N. The full InChI is InChI=1S/C39H46N6O11S/c1-5-54-36(48)39-22-26(39)14-7-6-12-20-43(57(52,53)32-17-11-10-16-30(32)45(50)51)24-29(41-37(49)56-38(2,3)4)35(47)44-23-27(21-31(44)33(46)42-39)55-34-28-15-9-8-13-25(28)18-19-40-34/h7-11,13-19,26-27,29,31H,5-6,12,20-24H2,1-4H3,(H,41,49)(H,42,46)/t26-,27-,29+,31+,39-/m1/s1.

What are the key properties of ethyl (1S,4R,6S,14S,18R)-18-isoquinolin-1-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-(2-nitrophenyl)sulfonyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

ethyl (1S,4R,6S,14S,18R)-18-isoquinolin-1-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-(2-nitrophenyl)sulfonyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate has a molecular weight of 806.89 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1S,4R,6S,14S,18R)-18-isoquinolin-1-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-(2-nitrophenyl)sulfonyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is sourced from PubChem (CID 91029746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).