methyl (10R)-10-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate

C39H47N3O5 — CID 67344595

IUPACmethyl (10R)-10-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)C[C@@H](N(CCNC(=O)OC(C)(C)C)Cc1ccccc1)COc1ccccc1-3
InChIInChI=1S/C39H47N3O5/c1-39(2,3)47-38(44)40-21-22-41(24-27-13-7-5-8-14-27)30-25-42-33-23-29(37(43)45-4)19-20-31(33)35(28-15-9-6-10-16-28)36(42)32-17-11-12-18-34(32)46-26-30/h5,7-8,11-14,17-20,23,28,30H,6,9-10,15-16,21-22,24-26H2,1-4H3,(H,40,44)/t30-/m1/s1
InChIKeyQXGPXGAUKIQTEB-SSEXGKCCSA-N
MW637.82 g/mol
LogP7.93
Rot. Bonds8

About methyl (10R)-10-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate

methyl (10R)-10-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate (PubChem CID 67344595) has the molecular formula C39H47N3O5 and a molecular weight of 637.82 g/mol. Its IUPAC name is methyl (10R)-10-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate.

Molecular Properties

Compound Namemethyl (10R)-10-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
PubChem CID67344595
Molecular FormulaC39H47N3O5
Molecular Weight637.82 g/mol
Exact Mass637.35
IUPAC Namemethyl (10R)-10-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)C[C@@H](N(CCNC(=O)OC(C)(C)C)Cc1ccccc1)COc1ccccc1-3
InChIInChI=1S/C39H47N3O5/c1-39(2,3)47-38(44)40-21-22-41(24-27-13-7-5-8-14-27)30-25-42-33-23-29(37(43)45-4)19-20-31(33)35(28-15-9-6-10-16-28)36(42)32-17-11-12-18-34(32)46-26-30/h5,7-8,11-14,17-20,23,28,30H,6,9-10,15-16,21-22,24-26H2,1-4H3,(H,40,44)/t30-/m1/s1
InChIKeyQXGPXGAUKIQTEB-SSEXGKCCSA-N
XLogP7.93
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.82
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (10R)-10-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(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-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate?
The IUPAC name of methyl (10R)-10-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate (CID 67344595) is methyl (10R)-10-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(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-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate?
The canonical SMILES for methyl (10R)-10-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate is COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)C[C@@H](N(CCNC(=O)OC(C)(C)C)Cc1ccccc1)COc1ccccc1-3.
What is the InChIKey of methyl (10R)-10-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate?
The InChIKey is QXGPXGAUKIQTEB-SSEXGKCCSA-N. The full InChI is InChI=1S/C39H47N3O5/c1-39(2,3)47-38(44)40-21-22-41(24-27-13-7-5-8-14-27)30-25-42-33-23-29(37(43)45-4)19-20-31(33)35(28-15-9-6-10-16-28)36(42)32-17-11-12-18-34(32)46-26-30/h5,7-8,11-14,17-20,23,28,30H,6,9-10,15-16,21-22,24-26H2,1-4H3,(H,40,44)/t30-/m1/s1.
What are the key properties of methyl (10R)-10-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate?
methyl (10R)-10-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate has a molecular weight of 637.82 g/mol, XLogP of 7.93, 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-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate is sourced from PubChem (CID 67344595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).