N-(1-benzylcyclopropyl)sulfonyl-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;19-cyclohexyl-N-[1-(cyclopropylmethyl)cyclopropyl]sulfonyl-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;19-cyclohexyl-N-[1-(dimethylamino)-2-methyl-1-oxopropan-2-yl]-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;19-cyclohexyl-N-(1-ethylcyclopropyl)sulfonyl-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

C164H199N17O19S3 — CID 159128002

IUPACN-(1-benzylcyclopropyl)sulfonyl-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;19-cyclohexyl-N-[1-(cyclopropylmethyl)cyclopropyl]sulfonyl-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;19-cyclohexyl-N-[1-(dimethylamino)-2-methyl-1-oxopropan-2-yl]-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;19-cyclohexyl-N-(1-ethylcyclopropyl)sulfonyl-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
SMILESCCC1(S(=O)(=O)NC(=O)c2ccc3c(C4CCCCC4)c4n(c3c2)CC2(C(=O)N3C5CCC3CN(C)C5)CC2c2cc(OC)ccc2-4)CC1.COc1ccc2c(c1)C1CC1(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)N(C)C)cc21.COc1ccc2c(c1)C1CC1(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C3(CC4CC4)CC3)cc21.COc1ccc2c(c1)C1CC1(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C3(Cc4ccccc4)CC3)cc21
InChIInChI=1S/C44H50N4O5S.C41H50N4O5S.C40H51N5O4.C39H48N4O5S/c1-46-25-31-14-15-32(26-46)48(31)42(50)44-24-37(44)36-22-33(53-2)16-18-34(36)40-39(29-11-7-4-8-12-29)35-17-13-30(21-38(35)47(40)27-44)41(49)45-54(51,52)43(19-20-43)23-28-9-5-3-6-10-28;1-43-22-28-11-12-29(23-43)45(28)39(47)41-21-34(41)33-19-30(50-2)13-15-31(33)37-36(26-6-4-3-5-7-26)32-14-10-27(18-35(32)44(37)24-41)38(46)42-51(48,49)40(16-17-40)20-25-8-9-25;1-39(2,37(47)42(3)4)41-36(46)25-12-16-30-33(18-25)44-23-40(38(48)45-26-13-14-27(45)22-43(5)21-26)20-32(40)31-19-28(49-6)15-17-29(31)35(44)34(30)24-10-8-7-9-11-24;1-4-38(16-17-38)49(46,47)40-36(44)25-10-14-30-33(18-25)42-23-39(37(45)43-26-11-12-27(43)22-41(2)21-26)20-32(39)31-19-28(48-3)13-15-29(31)35(42)34(30)24-8-6-5-7-9-24/h3,5-6,9-10,13,16-18,21-22,29,31-32,37H,4,7-8,11-12,14-15,19-20,23-27H2,1-2H3,(H,45,49);10,13-15,18-19,25-26,28-29,34H,3-9,11-12,16-17,20-24H2,1-2H3,(H,42,46);12,15-19,24,26-27,32H,7-11,13-14,20-23H2,1-6H3,(H,41,46);10,13-15,18-19,24,26-27,32H,4-9,11-12,16-17,20-23H2,1-3H3,(H,40,44)
InChIKeyKGNFCHPEYVBKCJ-UHFFFAOYSA-N
MW2808.70 g/mol
LogP25.45
Rot. Bonds29

About N-(1-benzylcyclopropyl)sulfonyl-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;19-cyclohexyl-N-[1-(cyclopropylmethyl)cyclopropyl]sulfonyl-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;19-cyclohexyl-N-[1-(dimethylamino)-2-methyl-1-oxopropan-2-yl]-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;19-cyclohexyl-N-(1-ethylcyclopropyl)sulfonyl-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

N-(1-benzylcyclopropyl)sulfonyl-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;19-cyclohexyl-N-[1-(cyclopropylmethyl)cyclopropyl]sulfonyl-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;19-cyclohexyl-N-[1-(dimethylamino)-2-methyl-1-oxopropan-2-yl]-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;19-cyclohexyl-N-(1-ethylcyclopropyl)sulfonyl-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 (PubChem CID 159128002) has the molecular formula C164H199N17O19S3 and a molecular weight of 2808.70 g/mol. Its IUPAC name is N-(1-benzylcyclopropyl)sulfonyl-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;19-cyclohexyl-N-[1-(cyclopropylmethyl)cyclopropyl]sulfonyl-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;19-cyclohexyl-N-[1-(dimethylamino)-2-methyl-1-oxopropan-2-yl]-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;19-cyclohexyl-N-(1-ethylcyclopropyl)sulfonyl-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.

Molecular Properties

Compound NameN-(1-benzylcyclopropyl)sulfonyl-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;19-cyclohexyl-N-[1-(cyclopropylmethyl)cyclopropyl]sulfonyl-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;19-cyclohexyl-N-[1-(dimethylamino)-2-methyl-1-oxopropan-2-yl]-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;19-cyclohexyl-N-(1-ethylcyclopropyl)sulfonyl-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
PubChem CID159128002
Molecular FormulaC164H199N17O19S3
Molecular Weight2808.70 g/mol
Exact Mass2806.43
IUPAC NameN-(1-benzylcyclopropyl)sulfonyl-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;19-cyclohexyl-N-[1-(cyclopropylmethyl)cyclopropyl]sulfonyl-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;19-cyclohexyl-N-[1-(dimethylamino)-2-methyl-1-oxopropan-2-yl]-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;19-cyclohexyl-N-(1-ethylcyclopropyl)sulfonyl-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
SMILESCCC1(S(=O)(=O)NC(=O)c2ccc3c(C4CCCCC4)c4n(c3c2)CC2(C(=O)N3C5CCC3CN(C)C5)CC2c2cc(OC)ccc2-4)CC1.COc1ccc2c(c1)C1CC1(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)N(C)C)cc21.COc1ccc2c(c1)C1CC1(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C3(CC4CC4)CC3)cc21.COc1ccc2c(c1)C1CC1(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C3(Cc4ccccc4)CC3)cc21
InChIInChI=1S/C44H50N4O5S.C41H50N4O5S.C40H51N5O4.C39H48N4O5S/c1-46-25-31-14-15-32(26-46)48(31)42(50)44-24-37(44)36-22-33(53-2)16-18-34(36)40-39(29-11-7-4-8-12-29)35-17-13-30(21-38(35)47(40)27-44)41(49)45-54(51,52)43(19-20-43)23-28-9-5-3-6-10-28;1-43-22-28-11-12-29(23-43)45(28)39(47)41-21-34(41)33-19-30(50-2)13-15-31(33)37-36(26-6-4-3-5-7-26)32-14-10-27(18-35(32)44(37)24-41)38(46)42-51(48,49)40(16-17-40)20-25-8-9-25;1-39(2,37(47)42(3)4)41-36(46)25-12-16-30-33(18-25)44-23-40(38(48)45-26-13-14-27(45)22-43(5)21-26)20-32(40)31-19-28(49-6)15-17-29(31)35(44)34(30)24-10-8-7-9-11-24;1-4-38(16-17-38)49(46,47)40-36(44)25-10-14-30-33(18-25)42-23-39(37(45)43-26-11-12-27(43)22-41(2)21-26)20-32(39)31-19-28(48-3)13-15-29(31)35(42)34(30)24-8-6-5-7-9-24/h3,5-6,9-10,13,16-18,21-22,29,31-32,37H,4,7-8,11-12,14-15,19-20,23-27H2,1-2H3,(H,45,49);10,13-15,18-19,25-26,28-29,34H,3-9,11-12,16-17,20-24H2,1-2H3,(H,42,46);12,15-19,24,26-27,32H,7-11,13-14,20-23H2,1-6H3,(H,41,46);10,13-15,18-19,24,26-27,32H,4-9,11-12,16-17,20-23H2,1-3H3,(H,40,44)
InChIKeyKGNFCHPEYVBKCJ-UHFFFAOYSA-N
XLogP25.45
TPSA389.97 Ų
H-Bond Donors4
H-Bond Acceptors27
Rotatable Bonds29
Heavy Atoms203
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002808.70
LogP ≤ 525.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1027

Analyze N-(1-benzylcyclopropyl)sulfonyl-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;19-cyclohexyl-N-[1-(cyclopropylmethyl)cyclopropyl]sulfonyl-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;19-cyclohexyl-N-[1-(dimethylamino)-2-methyl-1-oxopropan-2-yl]-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;19-cyclohexyl-N-(1-ethylcyclopropyl)sulfonyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylcyclopropyl)sulfonyl-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;19-cyclohexyl-N-[1-(cyclopropylmethyl)cyclopropyl]sulfonyl-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;19-cyclohexyl-N-[1-(dimethylamino)-2-methyl-1-oxopropan-2-yl]-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;19-cyclohexyl-N-(1-ethylcyclopropyl)sulfonyl-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?
The IUPAC name of N-(1-benzylcyclopropyl)sulfonyl-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;19-cyclohexyl-N-[1-(cyclopropylmethyl)cyclopropyl]sulfonyl-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;19-cyclohexyl-N-[1-(dimethylamino)-2-methyl-1-oxopropan-2-yl]-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;19-cyclohexyl-N-(1-ethylcyclopropyl)sulfonyl-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 159128002) is N-(1-benzylcyclopropyl)sulfonyl-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;19-cyclohexyl-N-[1-(cyclopropylmethyl)cyclopropyl]sulfonyl-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;19-cyclohexyl-N-[1-(dimethylamino)-2-methyl-1-oxopropan-2-yl]-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;19-cyclohexyl-N-(1-ethylcyclopropyl)sulfonyl-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.
What is the SMILES notation for N-(1-benzylcyclopropyl)sulfonyl-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;19-cyclohexyl-N-[1-(cyclopropylmethyl)cyclopropyl]sulfonyl-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;19-cyclohexyl-N-[1-(dimethylamino)-2-methyl-1-oxopropan-2-yl]-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;19-cyclohexyl-N-(1-ethylcyclopropyl)sulfonyl-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?
The canonical SMILES for N-(1-benzylcyclopropyl)sulfonyl-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;19-cyclohexyl-N-[1-(cyclopropylmethyl)cyclopropyl]sulfonyl-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;19-cyclohexyl-N-[1-(dimethylamino)-2-methyl-1-oxopropan-2-yl]-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;19-cyclohexyl-N-(1-ethylcyclopropyl)sulfonyl-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 is CCC1(S(=O)(=O)NC(=O)c2ccc3c(C4CCCCC4)c4n(c3c2)CC2(C(=O)N3C5CCC3CN(C)C5)CC2c2cc(OC)ccc2-4)CC1.COc1ccc2c(c1)C1CC1(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)N(C)C)cc21.COc1ccc2c(c1)C1CC1(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C3(CC4CC4)CC3)cc21.COc1ccc2c(c1)C1CC1(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C3(Cc4ccccc4)CC3)cc21.
What is the InChIKey of N-(1-benzylcyclopropyl)sulfonyl-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;19-cyclohexyl-N-[1-(cyclopropylmethyl)cyclopropyl]sulfonyl-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;19-cyclohexyl-N-[1-(dimethylamino)-2-methyl-1-oxopropan-2-yl]-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;19-cyclohexyl-N-(1-ethylcyclopropyl)sulfonyl-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?
The InChIKey is KGNFCHPEYVBKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50N4O5S.C41H50N4O5S.C40H51N5O4.C39H48N4O5S/c1-46-25-31-14-15-32(26-46)48(31)42(50)44-24-37(44)36-22-33(53-2)16-18-34(36)40-39(29-11-7-4-8-12-29)35-17-13-30(21-38(35)47(40)27-44)41(49)45-54(51,52)43(19-20-43)23-28-9-5-3-6-10-28;1-43-22-28-11-12-29(23-43)45(28)39(47)41-21-34(41)33-19-30(50-2)13-15-31(33)37-36(26-6-4-3-5-7-26)32-14-10-27(18-35(32)44(37)24-41)38(46)42-51(48,49)40(16-17-40)20-25-8-9-25;1-39(2,37(47)42(3)4)41-36(46)25-12-16-30-33(18-25)44-23-40(38(48)45-26-13-14-27(45)22-43(5)21-26)20-32(40)31-19-28(49-6)15-17-29(31)35(44)34(30)24-10-8-7-9-11-24;1-4-38(16-17-38)49(46,47)40-36(44)25-10-14-30-33(18-25)42-23-39(37(45)43-26-11-12-27(43)22-41(2)21-26)20-32(39)31-19-28(48-3)13-15-29(31)35(42)34(30)24-8-6-5-7-9-24/h3,5-6,9-10,13,16-18,21-22,29,31-32,37H,4,7-8,11-12,14-15,19-20,23-27H2,1-2H3,(H,45,49);10,13-15,18-19,25-26,28-29,34H,3-9,11-12,16-17,20-24H2,1-2H3,(H,42,46);12,15-19,24,26-27,32H,7-11,13-14,20-23H2,1-6H3,(H,41,46);10,13-15,18-19,24,26-27,32H,4-9,11-12,16-17,20-23H2,1-3H3,(H,40,44).
What are the key properties of N-(1-benzylcyclopropyl)sulfonyl-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;19-cyclohexyl-N-[1-(cyclopropylmethyl)cyclopropyl]sulfonyl-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;19-cyclohexyl-N-[1-(dimethylamino)-2-methyl-1-oxopropan-2-yl]-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;19-cyclohexyl-N-(1-ethylcyclopropyl)sulfonyl-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?
N-(1-benzylcyclopropyl)sulfonyl-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;19-cyclohexyl-N-[1-(cyclopropylmethyl)cyclopropyl]sulfonyl-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;19-cyclohexyl-N-[1-(dimethylamino)-2-methyl-1-oxopropan-2-yl]-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;19-cyclohexyl-N-(1-ethylcyclopropyl)sulfonyl-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 has a molecular weight of 2808.70 g/mol, XLogP of 25.45, 29 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylcyclopropyl)sulfonyl-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;19-cyclohexyl-N-[1-(cyclopropylmethyl)cyclopropyl]sulfonyl-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;19-cyclohexyl-N-[1-(dimethylamino)-2-methyl-1-oxopropan-2-yl]-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;19-cyclohexyl-N-(1-ethylcyclopropyl)sulfonyl-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 is sourced from PubChem (CID 159128002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).