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

C32H41N3O5 — CID 91325825

IUPACmethyl (10R)-19-cyclohexyl-10-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-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](NCCNC(=O)OC(C)(C)C)COc1ccccc1-3
InChIInChI=1S/C32H41N3O5/c1-32(2,3)40-31(37)34-17-16-33-23-19-35-26-18-22(30(36)38-4)14-15-24(26)28(21-10-6-5-7-11-21)29(35)25-12-8-9-13-27(25)39-20-23/h8-9,12-15,18,21,23,33H,5-7,10-11,16-17,19-20H2,1-4H3,(H,34,37)/t23-/m1/s1
InChIKeyFRCITTLMXLLGBY-HSZRJFAPSA-N
MW547.70 g/mol
LogP6.02
Rot. Bonds6

About methyl (10R)-19-cyclohexyl-10-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-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-methylpropan-2-yl)oxycarbonylamino]ethylamino]-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 91325825) has the molecular formula C32H41N3O5 and a molecular weight of 547.70 g/mol. Its IUPAC name is methyl (10R)-19-cyclohexyl-10-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-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-methylpropan-2-yl)oxycarbonylamino]ethylamino]-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 CID91325825
Molecular FormulaC32H41N3O5
Molecular Weight547.70 g/mol
Exact Mass547.30
IUPAC Namemethyl (10R)-19-cyclohexyl-10-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-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](NCCNC(=O)OC(C)(C)C)COc1ccccc1-3
InChIInChI=1S/C32H41N3O5/c1-32(2,3)40-31(37)34-17-16-33-23-19-35-26-18-22(30(36)38-4)14-15-24(26)28(21-10-6-5-7-11-21)29(35)25-12-8-9-13-27(25)39-20-23/h8-9,12-15,18,21,23,33H,5-7,10-11,16-17,19-20H2,1-4H3,(H,34,37)/t23-/m1/s1
InChIKeyFRCITTLMXLLGBY-HSZRJFAPSA-N
XLogP6.02
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.70
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (10R)-19-cyclohexyl-10-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-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-methylpropan-2-yl)oxycarbonylamino]ethylamino]-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-methylpropan-2-yl)oxycarbonylamino]ethylamino]-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 91325825) is methyl (10R)-19-cyclohexyl-10-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-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-methylpropan-2-yl)oxycarbonylamino]ethylamino]-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-methylpropan-2-yl)oxycarbonylamino]ethylamino]-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](NCCNC(=O)OC(C)(C)C)COc1ccccc1-3.
What is the InChIKey of methyl (10R)-19-cyclohexyl-10-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-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 FRCITTLMXLLGBY-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H41N3O5/c1-32(2,3)40-31(37)34-17-16-33-23-19-35-26-18-22(30(36)38-4)14-15-24(26)28(21-10-6-5-7-11-21)29(35)25-12-8-9-13-27(25)39-20-23/h8-9,12-15,18,21,23,33H,5-7,10-11,16-17,19-20H2,1-4H3,(H,34,37)/t23-/m1/s1.
What are the key properties of methyl (10R)-19-cyclohexyl-10-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-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-methylpropan-2-yl)oxycarbonylamino]ethylamino]-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 547.70 g/mol, XLogP of 6.02, 6 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-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-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 91325825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).