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

C35H47N3O6 — CID 67345283

IUPACmethyl (10R)-19-cyclohexyl-10-[2-[2-(methylamino)ethoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
SMILESCNCCOCCN(C(=O)OC(C)(C)C)[C@H]1COc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)OC)cc3n2C1
InChIInChI=1S/C35H47N3O6/c1-35(2,3)44-34(40)37(18-20-42-19-17-36-4)26-22-38-29-21-25(33(39)41-5)15-16-27(29)31(24-11-7-6-8-12-24)32(38)28-13-9-10-14-30(28)43-23-26/h9-10,13-16,21,24,26,36H,6-8,11-12,17-20,22-23H2,1-5H3/t26-/m1/s1
InChIKeyZVYWVIXWHSQESC-AREMUKBSSA-N
MW605.78 g/mol
LogP6.38
Rot. Bonds9

About methyl (10R)-19-cyclohexyl-10-[2-[2-(methylamino)ethoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-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)-19-cyclohexyl-10-[2-[2-(methylamino)ethoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-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 67345283) has the molecular formula C35H47N3O6 and a molecular weight of 605.78 g/mol. Its IUPAC name is methyl (10R)-19-cyclohexyl-10-[2-[2-(methylamino)ethoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-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)-19-cyclohexyl-10-[2-[2-(methylamino)ethoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-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 CID67345283
Molecular FormulaC35H47N3O6
Molecular Weight605.78 g/mol
Exact Mass605.35
IUPAC Namemethyl (10R)-19-cyclohexyl-10-[2-[2-(methylamino)ethoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
SMILESCNCCOCCN(C(=O)OC(C)(C)C)[C@H]1COc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)OC)cc3n2C1
InChIInChI=1S/C35H47N3O6/c1-35(2,3)44-34(40)37(18-20-42-19-17-36-4)26-22-38-29-21-25(33(39)41-5)15-16-27(29)31(24-11-7-6-8-12-24)32(38)28-13-9-10-14-30(28)43-23-26/h9-10,13-16,21,24,26,36H,6-8,11-12,17-20,22-23H2,1-5H3/t26-/m1/s1
InChIKeyZVYWVIXWHSQESC-AREMUKBSSA-N
XLogP6.38
TPSA91.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.78
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl (10R)-19-cyclohexyl-10-[2-[2-(methylamino)ethoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-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)-19-cyclohexyl-10-[2-[2-(methylamino)ethoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-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)-19-cyclohexyl-10-[2-[2-(methylamino)ethoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-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 67345283) is methyl (10R)-19-cyclohexyl-10-[2-[2-(methylamino)ethoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-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)-19-cyclohexyl-10-[2-[2-(methylamino)ethoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-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)-19-cyclohexyl-10-[2-[2-(methylamino)ethoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-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 CNCCOCCN(C(=O)OC(C)(C)C)[C@H]1COc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)OC)cc3n2C1.
What is the InChIKey of methyl (10R)-19-cyclohexyl-10-[2-[2-(methylamino)ethoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-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 ZVYWVIXWHSQESC-AREMUKBSSA-N. The full InChI is InChI=1S/C35H47N3O6/c1-35(2,3)44-34(40)37(18-20-42-19-17-36-4)26-22-38-29-21-25(33(39)41-5)15-16-27(29)31(24-11-7-6-8-12-24)32(38)28-13-9-10-14-30(28)43-23-26/h9-10,13-16,21,24,26,36H,6-8,11-12,17-20,22-23H2,1-5H3/t26-/m1/s1.
What are the key properties of methyl (10R)-19-cyclohexyl-10-[2-[2-(methylamino)ethoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-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)-19-cyclohexyl-10-[2-[2-(methylamino)ethoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-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 605.78 g/mol, XLogP of 6.38, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (10R)-19-cyclohexyl-10-[2-[2-(methylamino)ethoxy]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-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 67345283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).