10-[(3aR,7aR)-2-acetyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-4-carbonyl]-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-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;10-(1-acetyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carbonyl)-19-cyclohexyl-N-cyclopropylsulfonyl-5-methoxy-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;10-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-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;10-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-19-cyclohexyl-5-methoxy-N-methylsulfonyl-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

C151H185N17O22S4 — CID 158524231

IUPAC10-[(3aR,7aR)-2-acetyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-4-carbonyl]-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-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;10-(1-acetyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carbonyl)-19-cyclohexyl-N-cyclopropylsulfonyl-5-methoxy-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;10-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-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;10-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-19-cyclohexyl-5-methoxy-N-methylsulfonyl-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)C1CC1(C(=O)C1CCC[C@H]3CN(C(C)=O)C[C@@H]13)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21.COc1ccc2c(c1)C1CC1(C(=O)N1CC3CCCN(C(C)=O)C3C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc21.COc1ccc2c(c1)C1CC1(C(=O)N1CCN3CCCCC3C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21.COc1ccc2c(c1)C1CC1(C(=O)N1CCN3CCCCC3C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(C)(=O)=O)cc21
InChIInChI=1S/C39H46N4O6S.C39H48N4O6S.C37H47N5O5S.C36H44N4O5S/c1-23(44)42-16-6-9-26-20-41(21-34(26)42)38(46)39-19-32(39)31-18-27(49-2)11-15-29(31)36-35(24-7-4-3-5-8-24)30-14-10-25(17-33(30)43(36)22-39)37(45)40-50(47,48)28-12-13-28;1-23(44)42-20-26-11-8-12-29(32(26)21-42)37(45)39-19-33(39)31-18-27(49-4)14-16-28(31)36-35(24-9-6-5-7-10-24)30-15-13-25(17-34(30)43(36)22-39)38(46)40-50(47,48)41(2)3;1-39(2)48(45,46)38-35(43)25-12-14-29-32(19-25)42-23-37(36(44)41-18-17-40-16-8-7-11-26(40)22-41)21-31(37)30-20-27(47-3)13-15-28(30)34(42)33(29)24-9-5-4-6-10-24;1-45-26-12-14-27-29(19-26)30-20-36(30,35(42)39-17-16-38-15-7-6-10-25(38)21-39)22-40-31-18-24(34(41)37-46(2,43)44)11-13-28(31)32(33(27)40)23-8-4-3-5-9-23/h10-11,14-15,17-18,24,26,28,32,34H,3-9,12-13,16,19-22H2,1-2H3,(H,40,45);13-18,24,26,29,32-33H,5-12,19-22H2,1-4H3,(H,40,46);12-15,19-20,24,26,31H,4-11,16-18,21-23H2,1-3H3,(H,38,43);11-14,18-19,23,25,30H,3-10,15-17,20-22H2,1-2H3,(H,37,41)/t;26-,29?,32+,33?,39?;;/m.0../s1
InChIKeyHMOZWRVFAMBCHU-KRZRONCKSA-N
MW2718.51 g/mol
LogP21.72
Rot. Bonds24

About 10-[(3aR,7aR)-2-acetyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-4-carbonyl]-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-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;10-(1-acetyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carbonyl)-19-cyclohexyl-N-cyclopropylsulfonyl-5-methoxy-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;10-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-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;10-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-19-cyclohexyl-5-methoxy-N-methylsulfonyl-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

10-[(3aR,7aR)-2-acetyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-4-carbonyl]-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-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;10-(1-acetyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carbonyl)-19-cyclohexyl-N-cyclopropylsulfonyl-5-methoxy-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;10-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-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;10-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-19-cyclohexyl-5-methoxy-N-methylsulfonyl-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 158524231) has the molecular formula C151H185N17O22S4 and a molecular weight of 2718.51 g/mol. Its IUPAC name is 10-[(3aR,7aR)-2-acetyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-4-carbonyl]-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-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;10-(1-acetyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carbonyl)-19-cyclohexyl-N-cyclopropylsulfonyl-5-methoxy-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;10-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-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;10-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-19-cyclohexyl-5-methoxy-N-methylsulfonyl-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 Name10-[(3aR,7aR)-2-acetyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-4-carbonyl]-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-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;10-(1-acetyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carbonyl)-19-cyclohexyl-N-cyclopropylsulfonyl-5-methoxy-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;10-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-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;10-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-19-cyclohexyl-5-methoxy-N-methylsulfonyl-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 CID158524231
Molecular FormulaC151H185N17O22S4
Molecular Weight2718.51 g/mol
Exact Mass2716.28
IUPAC Name10-[(3aR,7aR)-2-acetyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-4-carbonyl]-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-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;10-(1-acetyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carbonyl)-19-cyclohexyl-N-cyclopropylsulfonyl-5-methoxy-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;10-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-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;10-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-19-cyclohexyl-5-methoxy-N-methylsulfonyl-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)C1CC1(C(=O)C1CCC[C@H]3CN(C(C)=O)C[C@@H]13)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21.COc1ccc2c(c1)C1CC1(C(=O)N1CC3CCCN(C(C)=O)C3C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc21.COc1ccc2c(c1)C1CC1(C(=O)N1CCN3CCCCC3C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21.COc1ccc2c(c1)C1CC1(C(=O)N1CCN3CCCCC3C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(C)(=O)=O)cc21
InChIInChI=1S/C39H46N4O6S.C39H48N4O6S.C37H47N5O5S.C36H44N4O5S/c1-23(44)42-16-6-9-26-20-41(21-34(26)42)38(46)39-19-32(39)31-18-27(49-2)11-15-29(31)36-35(24-7-4-3-5-8-24)30-14-10-25(17-33(30)43(36)22-39)37(45)40-50(47,48)28-12-13-28;1-23(44)42-20-26-11-8-12-29(32(26)21-42)37(45)39-19-33(39)31-18-27(49-4)14-16-28(31)36-35(24-9-6-5-7-10-24)30-15-13-25(17-34(30)43(36)22-39)38(46)40-50(47,48)41(2)3;1-39(2)48(45,46)38-35(43)25-12-14-29-32(19-25)42-23-37(36(44)41-18-17-40-16-8-7-11-26(40)22-41)21-31(37)30-20-27(47-3)13-15-28(30)34(42)33(29)24-9-5-4-6-10-24;1-45-26-12-14-27-29(19-26)30-20-36(30,35(42)39-17-16-38-15-7-6-10-25(38)21-39)22-40-31-18-24(34(41)37-46(2,43)44)11-13-28(31)32(33(27)40)23-8-4-3-5-9-23/h10-11,14-15,17-18,24,26,28,32,34H,3-9,12-13,16,19-22H2,1-2H3,(H,40,45);13-18,24,26,29,32-33H,5-12,19-22H2,1-4H3,(H,40,46);12-15,19-20,24,26,31H,4-11,16-18,21-23H2,1-3H3,(H,38,43);11-14,18-19,23,25,30H,3-10,15-17,20-22H2,1-2H3,(H,37,41)/t;26-,29?,32+,33?,39?;;/m.0../s1
InChIKeyHMOZWRVFAMBCHU-KRZRONCKSA-N
XLogP21.72
TPSA441.18 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds24
Heavy Atoms194
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002718.51
LogP ≤ 521.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Analyze 10-[(3aR,7aR)-2-acetyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-4-carbonyl]-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-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;10-(1-acetyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carbonyl)-19-cyclohexyl-N-cyclopropylsulfonyl-5-methoxy-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;10-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-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;10-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-19-cyclohexyl-5-methoxy-N-methylsulfonyl-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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Related Compounds

(8S,10R)-19-cyclohexyl-10-(7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carbonyl)-5-methoxy-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 59452529
(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
19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-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 25018831
(8S,10R)-19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-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 25144536
19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-(2-methylpropylsulfonyl)-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 25151196
19-cyclohexyl-N-cyclopentylsulfonyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-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 25151197
N-butan-2-ylsulfonyl-19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-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 25151390
19-cyclohexyl-N-cyclopropylsulfonyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-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 25153815
N-cyclobutylsulfonyl-19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-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 25153816
19-cyclohexyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-N-methylsulfonyl-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 25153817
19-cyclohexyl-N-ethylsulfonyl-5-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-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 25154013
(8S,10R)-19-cyclohexyl-5-methoxy-10-(7-methyl-3,7-diazatricyclo[3.3.3.01,5]undecane-3-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 46896624

Frequently Asked Questions

What is the IUPAC name of 10-[(3aR,7aR)-2-acetyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-4-carbonyl]-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-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;10-(1-acetyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carbonyl)-19-cyclohexyl-N-cyclopropylsulfonyl-5-methoxy-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;10-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-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;10-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-19-cyclohexyl-5-methoxy-N-methylsulfonyl-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 10-[(3aR,7aR)-2-acetyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-4-carbonyl]-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-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;10-(1-acetyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carbonyl)-19-cyclohexyl-N-cyclopropylsulfonyl-5-methoxy-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;10-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-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;10-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-19-cyclohexyl-5-methoxy-N-methylsulfonyl-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 158524231) is 10-[(3aR,7aR)-2-acetyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-4-carbonyl]-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-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;10-(1-acetyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carbonyl)-19-cyclohexyl-N-cyclopropylsulfonyl-5-methoxy-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;10-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-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;10-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-19-cyclohexyl-5-methoxy-N-methylsulfonyl-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 10-[(3aR,7aR)-2-acetyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-4-carbonyl]-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-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;10-(1-acetyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carbonyl)-19-cyclohexyl-N-cyclopropylsulfonyl-5-methoxy-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;10-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-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;10-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-19-cyclohexyl-5-methoxy-N-methylsulfonyl-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 10-[(3aR,7aR)-2-acetyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-4-carbonyl]-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-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;10-(1-acetyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carbonyl)-19-cyclohexyl-N-cyclopropylsulfonyl-5-methoxy-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;10-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-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;10-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-19-cyclohexyl-5-methoxy-N-methylsulfonyl-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)C1CC1(C(=O)C1CCC[C@H]3CN(C(C)=O)C[C@@H]13)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21.COc1ccc2c(c1)C1CC1(C(=O)N1CC3CCCN(C(C)=O)C3C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc21.COc1ccc2c(c1)C1CC1(C(=O)N1CCN3CCCCC3C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21.COc1ccc2c(c1)C1CC1(C(=O)N1CCN3CCCCC3C1)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(C)(=O)=O)cc21.
What is the InChIKey of 10-[(3aR,7aR)-2-acetyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-4-carbonyl]-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-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;10-(1-acetyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carbonyl)-19-cyclohexyl-N-cyclopropylsulfonyl-5-methoxy-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;10-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-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;10-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-19-cyclohexyl-5-methoxy-N-methylsulfonyl-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 HMOZWRVFAMBCHU-KRZRONCKSA-N. The full InChI is InChI=1S/C39H46N4O6S.C39H48N4O6S.C37H47N5O5S.C36H44N4O5S/c1-23(44)42-16-6-9-26-20-41(21-34(26)42)38(46)39-19-32(39)31-18-27(49-2)11-15-29(31)36-35(24-7-4-3-5-8-24)30-14-10-25(17-33(30)43(36)22-39)37(45)40-50(47,48)28-12-13-28;1-23(44)42-20-26-11-8-12-29(32(26)21-42)37(45)39-19-33(39)31-18-27(49-4)14-16-28(31)36-35(24-9-6-5-7-10-24)30-15-13-25(17-34(30)43(36)22-39)38(46)40-50(47,48)41(2)3;1-39(2)48(45,46)38-35(43)25-12-14-29-32(19-25)42-23-37(36(44)41-18-17-40-16-8-7-11-26(40)22-41)21-31(37)30-20-27(47-3)13-15-28(30)34(42)33(29)24-9-5-4-6-10-24;1-45-26-12-14-27-29(19-26)30-20-36(30,35(42)39-17-16-38-15-7-6-10-25(38)21-39)22-40-31-18-24(34(41)37-46(2,43)44)11-13-28(31)32(33(27)40)23-8-4-3-5-9-23/h10-11,14-15,17-18,24,26,28,32,34H,3-9,12-13,16,19-22H2,1-2H3,(H,40,45);13-18,24,26,29,32-33H,5-12,19-22H2,1-4H3,(H,40,46);12-15,19-20,24,26,31H,4-11,16-18,21-23H2,1-3H3,(H,38,43);11-14,18-19,23,25,30H,3-10,15-17,20-22H2,1-2H3,(H,37,41)/t;26-,29?,32+,33?,39?;;/m.0../s1.
What are the key properties of 10-[(3aR,7aR)-2-acetyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-4-carbonyl]-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-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;10-(1-acetyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carbonyl)-19-cyclohexyl-N-cyclopropylsulfonyl-5-methoxy-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;10-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-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;10-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-19-cyclohexyl-5-methoxy-N-methylsulfonyl-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?
10-[(3aR,7aR)-2-acetyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-4-carbonyl]-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-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;10-(1-acetyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carbonyl)-19-cyclohexyl-N-cyclopropylsulfonyl-5-methoxy-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;10-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-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;10-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-19-cyclohexyl-5-methoxy-N-methylsulfonyl-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 2718.51 g/mol, XLogP of 21.72, 24 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(3aR,7aR)-2-acetyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-4-carbonyl]-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-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;10-(1-acetyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carbonyl)-19-cyclohexyl-N-cyclopropylsulfonyl-5-methoxy-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;10-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-19-cyclohexyl-N-(dimethylsulfamoyl)-5-methoxy-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;10-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-19-cyclohexyl-5-methoxy-N-methylsulfonyl-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 158524231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).