(8S,10R)-19-cyclohexyl-5-methoxy-10-(10-methyl-3-oxa-7,10-diazatricyclo[3.3.3.01,5]undecane-7-carbonyl)-N-propan-2-ylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide

C39H48N4O6S — CID 59452540

IUPAC(8S,10R)-19-cyclohexyl-5-methoxy-10-(10-methyl-3-oxa-7,10-diazatricyclo[3.3.3.01,5]undecane-7-carbonyl)-N-propan-2-ylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
SMILESCOc1ccc2c(c1)[C@@H]1C[C@]1(C(=O)N1CC34COCC3(CN(C)C4)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21
InChIInChI=1S/C39H48N4O6S/c1-24(2)50(46,47)40-35(44)26-10-12-29-32(14-26)43-21-39(36(45)42-19-37-17-41(3)18-38(37,20-42)23-49-22-37)16-31(39)30-15-27(48-4)11-13-28(30)34(43)33(29)25-8-6-5-7-9-25/h10-15,24-25,31H,5-9,16-23H2,1-4H3,(H,40,44)/t31-,37?,38?,39-/m0/s1
InChIKeyVTGVGKUCWISWGN-LVQCGTQTSA-N
MW700.90 g/mol
LogP5.11
Rot. Bonds6

About (8S,10R)-19-cyclohexyl-5-methoxy-10-(10-methyl-3-oxa-7,10-diazatricyclo[3.3.3.01,5]undecane-7-carbonyl)-N-propan-2-ylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide

(8S,10R)-19-cyclohexyl-5-methoxy-10-(10-methyl-3-oxa-7,10-diazatricyclo[3.3.3.01,5]undecane-7-carbonyl)-N-propan-2-ylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide (PubChem CID 59452540) has the molecular formula C39H48N4O6S and a molecular weight of 700.90 g/mol. Its IUPAC name is (8S,10R)-19-cyclohexyl-5-methoxy-10-(10-methyl-3-oxa-7,10-diazatricyclo[3.3.3.01,5]undecane-7-carbonyl)-N-propan-2-ylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide.

Molecular Properties

Compound Name(8S,10R)-19-cyclohexyl-5-methoxy-10-(10-methyl-3-oxa-7,10-diazatricyclo[3.3.3.01,5]undecane-7-carbonyl)-N-propan-2-ylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
PubChem CID59452540
Molecular FormulaC39H48N4O6S
Molecular Weight700.90 g/mol
Exact Mass700.33
IUPAC Name(8S,10R)-19-cyclohexyl-5-methoxy-10-(10-methyl-3-oxa-7,10-diazatricyclo[3.3.3.01,5]undecane-7-carbonyl)-N-propan-2-ylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide
SMILESCOc1ccc2c(c1)[C@@H]1C[C@]1(C(=O)N1CC34COCC3(CN(C)C4)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21
InChIInChI=1S/C39H48N4O6S/c1-24(2)50(46,47)40-35(44)26-10-12-29-32(14-26)43-21-39(36(45)42-19-37-17-41(3)18-38(37,20-42)23-49-22-37)16-31(39)30-15-27(48-4)11-13-28(30)34(43)33(29)25-8-6-5-7-9-25/h10-15,24-25,31H,5-9,16-23H2,1-4H3,(H,40,44)/t31-,37?,38?,39-/m0/s1
InChIKeyVTGVGKUCWISWGN-LVQCGTQTSA-N
XLogP5.11
TPSA110.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.90
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (8S,10R)-19-cyclohexyl-5-methoxy-10-(10-methyl-3-oxa-7,10-diazatricyclo[3.3.3.01,5]undecane-7-carbonyl)-N-propan-2-ylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,10R)-19-cyclohexyl-5-methoxy-10-(10-methyl-3-oxa-7,10-diazatricyclo[3.3.3.01,5]undecane-7-carbonyl)-N-propan-2-ylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide?
The IUPAC name of (8S,10R)-19-cyclohexyl-5-methoxy-10-(10-methyl-3-oxa-7,10-diazatricyclo[3.3.3.01,5]undecane-7-carbonyl)-N-propan-2-ylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide (CID 59452540) is (8S,10R)-19-cyclohexyl-5-methoxy-10-(10-methyl-3-oxa-7,10-diazatricyclo[3.3.3.01,5]undecane-7-carbonyl)-N-propan-2-ylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide.
What is the SMILES notation for (8S,10R)-19-cyclohexyl-5-methoxy-10-(10-methyl-3-oxa-7,10-diazatricyclo[3.3.3.01,5]undecane-7-carbonyl)-N-propan-2-ylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide?
The canonical SMILES for (8S,10R)-19-cyclohexyl-5-methoxy-10-(10-methyl-3-oxa-7,10-diazatricyclo[3.3.3.01,5]undecane-7-carbonyl)-N-propan-2-ylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide is COc1ccc2c(c1)[C@@H]1C[C@]1(C(=O)N1CC34COCC3(CN(C)C4)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21.
What is the InChIKey of (8S,10R)-19-cyclohexyl-5-methoxy-10-(10-methyl-3-oxa-7,10-diazatricyclo[3.3.3.01,5]undecane-7-carbonyl)-N-propan-2-ylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide?
The InChIKey is VTGVGKUCWISWGN-LVQCGTQTSA-N. The full InChI is InChI=1S/C39H48N4O6S/c1-24(2)50(46,47)40-35(44)26-10-12-29-32(14-26)43-21-39(36(45)42-19-37-17-41(3)18-38(37,20-42)23-49-22-37)16-31(39)30-15-27(48-4)11-13-28(30)34(43)33(29)25-8-6-5-7-9-25/h10-15,24-25,31H,5-9,16-23H2,1-4H3,(H,40,44)/t31-,37?,38?,39-/m0/s1.
What are the key properties of (8S,10R)-19-cyclohexyl-5-methoxy-10-(10-methyl-3-oxa-7,10-diazatricyclo[3.3.3.01,5]undecane-7-carbonyl)-N-propan-2-ylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide?
(8S,10R)-19-cyclohexyl-5-methoxy-10-(10-methyl-3-oxa-7,10-diazatricyclo[3.3.3.01,5]undecane-7-carbonyl)-N-propan-2-ylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide has a molecular weight of 700.90 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,10R)-19-cyclohexyl-5-methoxy-10-(10-methyl-3-oxa-7,10-diazatricyclo[3.3.3.01,5]undecane-7-carbonyl)-N-propan-2-ylsulfonyl-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxamide is sourced from PubChem (CID 59452540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).