methyl (10R)-10-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-19-cyclohexyl-5-fluoro-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate

C39H46FN3O5 — CID 67344764

IUPACmethyl (10R)-10-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-19-cyclohexyl-5-fluoro-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)C[C@@H](N(CCNC(=O)OC(C)(C)C)Cc1ccccc1)COc1cc(F)ccc1-3
InChIInChI=1S/C39H46FN3O5/c1-39(2,3)48-38(45)41-19-20-42(23-26-11-7-5-8-12-26)30-24-43-33-21-28(37(44)46-4)15-17-31(33)35(27-13-9-6-10-14-27)36(43)32-18-16-29(40)22-34(32)47-25-30/h5,7-8,11-12,15-18,21-22,27,30H,6,9-10,13-14,19-20,23-25H2,1-4H3,(H,41,45)/t30-/m1/s1
InChIKeyCIDPQYJNBHVKHI-SSEXGKCCSA-N
MW655.81 g/mol
LogP8.07
Rot. Bonds8

About methyl (10R)-10-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-19-cyclohexyl-5-fluoro-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate

methyl (10R)-10-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-19-cyclohexyl-5-fluoro-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate (PubChem CID 67344764) has the molecular formula C39H46FN3O5 and a molecular weight of 655.81 g/mol. Its IUPAC name is methyl (10R)-10-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-19-cyclohexyl-5-fluoro-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate.

Molecular Properties

Compound Namemethyl (10R)-10-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-19-cyclohexyl-5-fluoro-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate
PubChem CID67344764
Molecular FormulaC39H46FN3O5
Molecular Weight655.81 g/mol
Exact Mass655.34
IUPAC Namemethyl (10R)-10-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-19-cyclohexyl-5-fluoro-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)C[C@@H](N(CCNC(=O)OC(C)(C)C)Cc1ccccc1)COc1cc(F)ccc1-3
InChIInChI=1S/C39H46FN3O5/c1-39(2,3)48-38(45)41-19-20-42(23-26-11-7-5-8-12-26)30-24-43-33-21-28(37(44)46-4)15-17-31(33)35(27-13-9-6-10-14-27)36(43)32-18-16-29(40)22-34(32)47-25-30/h5,7-8,11-12,15-18,21-22,27,30H,6,9-10,13-14,19-20,23-25H2,1-4H3,(H,41,45)/t30-/m1/s1
InChIKeyCIDPQYJNBHVKHI-SSEXGKCCSA-N
XLogP8.07
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.81
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (10R)-10-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-19-cyclohexyl-5-fluoro-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (10R)-10-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-19-cyclohexyl-5-fluoro-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate?
The IUPAC name of methyl (10R)-10-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-19-cyclohexyl-5-fluoro-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate (CID 67344764) is methyl (10R)-10-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-19-cyclohexyl-5-fluoro-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate.
What is the SMILES notation for methyl (10R)-10-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-19-cyclohexyl-5-fluoro-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate?
The canonical SMILES for methyl (10R)-10-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-19-cyclohexyl-5-fluoro-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate is COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)C[C@@H](N(CCNC(=O)OC(C)(C)C)Cc1ccccc1)COc1cc(F)ccc1-3.
What is the InChIKey of methyl (10R)-10-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-19-cyclohexyl-5-fluoro-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate?
The InChIKey is CIDPQYJNBHVKHI-SSEXGKCCSA-N. The full InChI is InChI=1S/C39H46FN3O5/c1-39(2,3)48-38(45)41-19-20-42(23-26-11-7-5-8-12-26)30-24-43-33-21-28(37(44)46-4)15-17-31(33)35(27-13-9-6-10-14-27)36(43)32-18-16-29(40)22-34(32)47-25-30/h5,7-8,11-12,15-18,21-22,27,30H,6,9-10,13-14,19-20,23-25H2,1-4H3,(H,41,45)/t30-/m1/s1.
What are the key properties of methyl (10R)-10-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-19-cyclohexyl-5-fluoro-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate?
methyl (10R)-10-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-19-cyclohexyl-5-fluoro-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate has a molecular weight of 655.81 g/mol, XLogP of 8.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (10R)-10-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-19-cyclohexyl-5-fluoro-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate is sourced from PubChem (CID 67344764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).