methyl (10R)-19-cyclohexyl-10-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]ethyl]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate

C35H45N3O6 — CID 67346527

IUPACmethyl (10R)-19-cyclohexyl-10-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]ethyl]-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](CCNC(=O)CCNC(=O)OC(C)(C)C)COc1ccccc1-3
InChIInChI=1S/C35H45N3O6/c1-35(2,3)44-34(41)37-19-17-30(39)36-18-16-23-21-38-28-20-25(33(40)42-4)14-15-26(28)31(24-10-6-5-7-11-24)32(38)27-12-8-9-13-29(27)43-22-23/h8-9,12-15,20,23-24H,5-7,10-11,16-19,21-22H2,1-4H3,(H,36,39)(H,37,41)/t23-/m1/s1
InChIKeyXCXMRMOXWPKADS-HSZRJFAPSA-N
MW603.76 g/mol
LogP6.57
Rot. Bonds8

About methyl (10R)-19-cyclohexyl-10-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]ethyl]-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-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]ethyl]-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 67346527) has the molecular formula C35H45N3O6 and a molecular weight of 603.76 g/mol. Its IUPAC name is methyl (10R)-19-cyclohexyl-10-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]ethyl]-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-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]ethyl]-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 CID67346527
Molecular FormulaC35H45N3O6
Molecular Weight603.76 g/mol
Exact Mass603.33
IUPAC Namemethyl (10R)-19-cyclohexyl-10-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]ethyl]-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](CCNC(=O)CCNC(=O)OC(C)(C)C)COc1ccccc1-3
InChIInChI=1S/C35H45N3O6/c1-35(2,3)44-34(41)37-19-17-30(39)36-18-16-23-21-38-28-20-25(33(40)42-4)14-15-26(28)31(24-10-6-5-7-11-24)32(38)27-12-8-9-13-29(27)43-22-23/h8-9,12-15,20,23-24H,5-7,10-11,16-19,21-22H2,1-4H3,(H,36,39)(H,37,41)/t23-/m1/s1
InChIKeyXCXMRMOXWPKADS-HSZRJFAPSA-N
XLogP6.57
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.76
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (10R)-19-cyclohexyl-10-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]ethyl]-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-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]ethyl]-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-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]ethyl]-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 67346527) is methyl (10R)-19-cyclohexyl-10-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]ethyl]-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-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]ethyl]-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-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]ethyl]-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](CCNC(=O)CCNC(=O)OC(C)(C)C)COc1ccccc1-3.
What is the InChIKey of methyl (10R)-19-cyclohexyl-10-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]ethyl]-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 XCXMRMOXWPKADS-HSZRJFAPSA-N. The full InChI is InChI=1S/C35H45N3O6/c1-35(2,3)44-34(41)37-19-17-30(39)36-18-16-23-21-38-28-20-25(33(40)42-4)14-15-26(28)31(24-10-6-5-7-11-24)32(38)27-12-8-9-13-29(27)43-22-23/h8-9,12-15,20,23-24H,5-7,10-11,16-19,21-22H2,1-4H3,(H,36,39)(H,37,41)/t23-/m1/s1.
What are the key properties of methyl (10R)-19-cyclohexyl-10-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]ethyl]-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-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]ethyl]-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 603.76 g/mol, XLogP of 6.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (10R)-19-cyclohexyl-10-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]ethyl]-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 67346527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).