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

C32H41N3O5 — CID 66674687

IUPAC(10R)-19-cyclohexyl-10-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid
SMILESCN(CCNC(=O)OC(C)(C)C)[C@H]1COc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2C1
InChIInChI=1S/C32H41N3O5/c1-32(2,3)40-31(38)33-16-17-34(4)23-19-35-26-18-22(30(36)37)14-15-24(26)28(21-10-6-5-7-11-21)29(35)25-12-8-9-13-27(25)39-20-23/h8-9,12-15,18,21,23H,5-7,10-11,16-17,19-20H2,1-4H3,(H,33,38)(H,36,37)/t23-/m1/s1
InChIKeyGNSMPJABIULIBK-HSZRJFAPSA-N
MW547.70 g/mol
LogP6.27
Rot. Bonds6

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

(10R)-19-cyclohexyl-10-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid (PubChem CID 66674687) has the molecular formula C32H41N3O5 and a molecular weight of 547.70 g/mol. Its IUPAC name is (10R)-19-cyclohexyl-10-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid.

Molecular Properties

Compound Name(10R)-19-cyclohexyl-10-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid
PubChem CID66674687
Molecular FormulaC32H41N3O5
Molecular Weight547.70 g/mol
Exact Mass547.30
IUPAC Name(10R)-19-cyclohexyl-10-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid
SMILESCN(CCNC(=O)OC(C)(C)C)[C@H]1COc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2C1
InChIInChI=1S/C32H41N3O5/c1-32(2,3)40-31(38)33-16-17-34(4)23-19-35-26-18-22(30(36)37)14-15-24(26)28(21-10-6-5-7-11-21)29(35)25-12-8-9-13-27(25)39-20-23/h8-9,12-15,18,21,23H,5-7,10-11,16-17,19-20H2,1-4H3,(H,33,38)(H,36,37)/t23-/m1/s1
InChIKeyGNSMPJABIULIBK-HSZRJFAPSA-N
XLogP6.27
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.70
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (10R)-19-cyclohexyl-10-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid?
The IUPAC name of (10R)-19-cyclohexyl-10-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid (CID 66674687) is (10R)-19-cyclohexyl-10-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid.
What is the SMILES notation for (10R)-19-cyclohexyl-10-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid?
The canonical SMILES for (10R)-19-cyclohexyl-10-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid is CN(CCNC(=O)OC(C)(C)C)[C@H]1COc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2C1.
What is the InChIKey of (10R)-19-cyclohexyl-10-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid?
The InChIKey is GNSMPJABIULIBK-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H41N3O5/c1-32(2,3)40-31(38)33-16-17-34(4)23-19-35-26-18-22(30(36)37)14-15-24(26)28(21-10-6-5-7-11-21)29(35)25-12-8-9-13-27(25)39-20-23/h8-9,12-15,18,21,23H,5-7,10-11,16-17,19-20H2,1-4H3,(H,33,38)(H,36,37)/t23-/m1/s1.
What are the key properties of (10R)-19-cyclohexyl-10-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid?
(10R)-19-cyclohexyl-10-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid has a molecular weight of 547.70 g/mol, XLogP of 6.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-19-cyclohexyl-10-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid is sourced from PubChem (CID 66674687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).