Ethyl (11S,15R)-16-[[2-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-fluoro-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate

C₃₀H₃₇FN₆O₆ — CID 147591221

About Ethyl (11S,15R)-16-[[2-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-fluoro-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate

Ethyl (11S,15R)-16-[[2-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-fluoro-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate (PubChem CID 147591221) has the molecular formula C₃₀H₃₇FN₆O₆ and a molecular weight of 596.66 g/mol. Its IUPAC name is ethyl (11S,15R)-16-[[2-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-fluoro-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate.

Molecular Properties

• Compound Name: Ethyl (11S,15R)-16-[[2-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-fluoro-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate
• PubChem CID: 147591221
• Molecular Formula: C₃₀H₃₇FN₆O₆
• Molecular Weight: 596.66 g/mol
• Exact Mass: 596.28
• IUPAC Name: ethyl (11S,15R)-16-[[2-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-fluoro-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate
• SMILES: CCOC(=O)c1cnn2cc3c(nc12)N(Cc1cc(F)cnc1OC[C@H](NC(=O)OC(C)(C)C)C1CC1)[C@@H]1CCC[C@@H]1O3
• InChI: InChI=1S/C30H37FN6O6/c1-5-40-28(38)20-13-33-37-15-24-26(35-25(20)37)36(22-7-6-8-23(22)42-24)14-18-11-19(31)12-32-27(18)41-16-21(17-9-10-17)34-29(39)43-30(2,3)4/h11-13,15,17,21-23H,5-10,14,16H2,1-4H3,(H,34,39)/t21-,22+,23-/m0/s1
• InChIKey: FYIGOEWNTIRSPG-ZRBLBEILSA-N
• XLogP: 4.44
• TPSA: 129.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.66
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of Ethyl (11S,15R)-16-[[2-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-fluoro-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate?

The IUPAC name of Ethyl (11S,15R)-16-[[2-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-fluoro-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate (CID 147591221) is ethyl (11S,15R)-16-[[2-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-fluoro-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate.

What is the SMILES notation for Ethyl (11S,15R)-16-[[2-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-fluoro-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate?

The canonical SMILES for Ethyl (11S,15R)-16-[[2-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-fluoro-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate is CCOC(=O)c1cnn2cc3c(nc12)N(Cc1cc(F)cnc1OC[C@H](NC(=O)OC(C)(C)C)C1CC1)[C@@H]1CCC[C@@H]1O3.

What is the InChIKey of Ethyl (11S,15R)-16-[[2-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-fluoro-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate?

The InChIKey is FYIGOEWNTIRSPG-ZRBLBEILSA-N. The full InChI is InChI=1S/C30H37FN6O6/c1-5-40-28(38)20-13-33-37-15-24-26(35-25(20)37)36(22-7-6-8-23(22)42-24)14-18-11-19(31)12-32-27(18)41-16-21(17-9-10-17)34-29(39)43-30(2,3)4/h11-13,15,17,21-23H,5-10,14,16H2,1-4H3,(H,34,39)/t21-,22+,23-/m0/s1.

What are the key properties of Ethyl (11S,15R)-16-[[2-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-fluoro-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate?

Ethyl (11S,15R)-16-[[2-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-fluoro-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate has a molecular weight of 596.66 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl (11S,15R)-16-[[2-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-fluoro-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate is sourced from PubChem (CID 147591221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 147591221 — identifiers, structure, computed properties (public domain)

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