(3R,5S,8S)-22-[acetyl(methyl)amino]-8-cyclohexyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(3R,5S,8S)-22-[butanoyl(methyl)amino]-8-cyclohexyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(3R,5S,8S)-8-cyclohexyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-22-(2-hydroxyethylamino)-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;ethyl N-[(3R,5S,8S)-8-cyclohexyl-5-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-22-yl]-N-methylcarbamate

C174H238N24O41S4 — CID 160687707

IUPAC(3R,5S,8S)-22-[acetyl(methyl)amino]-8-cyclohexyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(3R,5S,8S)-22-[butanoyl(methyl)amino]-8-cyclohexyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(3R,5S,8S)-8-cyclohexyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-22-(2-hydroxyethylamino)-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;ethyl N-[(3R,5S,8S)-8-cyclohexyl-5-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-22-yl]-N-methylcarbamate
SMILESC=C[C@@H]1CC1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(cc(N(C)C(=O)CCC)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1CC1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(cc(N(C)C(=O)OCC)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1CC1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(cc(N(C)C(C)=O)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1CC1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(cc(NCCO)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C45H62N6O10S.C44H60N6O11S.C43H58N6O10S.C42H58N6O10S/c1-7-13-38(52)50(5)37-23-36-32-20-28(35(59-6)22-33(32)46-37)16-12-19-44(3,4)26-60-43(56)47-39(27-14-10-9-11-15-27)41(54)51-25-30(61-36)21-34(51)40(53)48-45(24-29(45)8-2)42(55)49-62(57,58)31-17-18-31;1-7-28-23-44(28,40(53)48-62(56,57)30-16-17-30)47-38(51)33-20-29-24-50(33)39(52)37(26-13-10-9-11-14-26)46-41(54)60-25-43(3,4)18-12-15-27-19-31-32(21-34(27)58-6)45-36(22-35(31)61-29)49(5)42(55)59-8-2;1-7-28-22-43(28,40(53)47-60(55,56)30-15-16-30)46-38(51)33-19-29-23-49(33)39(52)37(26-12-9-8-10-13-26)45-41(54)58-24-42(3,4)17-11-14-27-18-31-32(20-34(27)57-6)44-36(21-35(31)59-29)48(5)25(2)50;1-5-27-22-42(27,39(52)47-59(54,55)29-13-14-29)46-37(50)32-19-28-23-48(32)38(51)36(25-10-7-6-8-11-25)45-40(53)57-24-41(2,3)15-9-12-26-18-30-31(20-33(26)56-4)44-35(43-16-17-49)21-34(30)58-28/h8,20,22-23,27,29-31,34,39H,2,7,9-19,21,24-26H2,1,3-6H3,(H,47,56)(H,48,53)(H,49,55);7,19,21-22,26,28-30,33,37H,1,8-18,20,23-25H2,2-6H3,(H,46,54)(H,47,51)(H,48,53);7,18,20-21,26,28-30,33,37H,1,8-17,19,22-24H2,2-6H3,(H,45,54)(H,46,51)(H,47,53);5,18,20-21,25,27-29,32,36,49H,1,6-17,19,22-24H2,2-4H3,(H,43,44)(H,45,53)(H,46,50)(H,47,52)/t29-,30-,34+,39+,45?;28-,29-,33+,37+,44?;28-,29-,33+,37+,43?;27-,28-,32+,36+,42?/m1111/s1
InChIKeyROZHKMMXJYILBN-OPNNSYDSSA-N
MW3450.21 g/mol
LogP17.94
Rot. Bonds41

About (3R,5S,8S)-22-[acetyl(methyl)amino]-8-cyclohexyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(3R,5S,8S)-22-[butanoyl(methyl)amino]-8-cyclohexyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(3R,5S,8S)-8-cyclohexyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-22-(2-hydroxyethylamino)-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;ethyl N-[(3R,5S,8S)-8-cyclohexyl-5-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-22-yl]-N-methylcarbamate

(3R,5S,8S)-22-[acetyl(methyl)amino]-8-cyclohexyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(3R,5S,8S)-22-[butanoyl(methyl)amino]-8-cyclohexyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(3R,5S,8S)-8-cyclohexyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-22-(2-hydroxyethylamino)-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;ethyl N-[(3R,5S,8S)-8-cyclohexyl-5-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-22-yl]-N-methylcarbamate (PubChem CID 160687707) has the molecular formula C174H238N24O41S4 and a molecular weight of 3450.21 g/mol. Its IUPAC name is (3R,5S,8S)-22-[acetyl(methyl)amino]-8-cyclohexyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(3R,5S,8S)-22-[butanoyl(methyl)amino]-8-cyclohexyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(3R,5S,8S)-8-cyclohexyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-22-(2-hydroxyethylamino)-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;ethyl N-[(3R,5S,8S)-8-cyclohexyl-5-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-22-yl]-N-methylcarbamate.

Molecular Properties

Compound Name(3R,5S,8S)-22-[acetyl(methyl)amino]-8-cyclohexyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(3R,5S,8S)-22-[butanoyl(methyl)amino]-8-cyclohexyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(3R,5S,8S)-8-cyclohexyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-22-(2-hydroxyethylamino)-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;ethyl N-[(3R,5S,8S)-8-cyclohexyl-5-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-22-yl]-N-methylcarbamate
PubChem CID160687707
Molecular FormulaC174H238N24O41S4
Molecular Weight3450.21 g/mol
Exact Mass3447.62
IUPAC Name(3R,5S,8S)-22-[acetyl(methyl)amino]-8-cyclohexyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(3R,5S,8S)-22-[butanoyl(methyl)amino]-8-cyclohexyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(3R,5S,8S)-8-cyclohexyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-22-(2-hydroxyethylamino)-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;ethyl N-[(3R,5S,8S)-8-cyclohexyl-5-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-22-yl]-N-methylcarbamate
SMILESC=C[C@@H]1CC1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(cc(N(C)C(=O)CCC)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1CC1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(cc(N(C)C(=O)OCC)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1CC1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(cc(N(C)C(C)=O)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1CC1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(cc(NCCO)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C45H62N6O10S.C44H60N6O11S.C43H58N6O10S.C42H58N6O10S/c1-7-13-38(52)50(5)37-23-36-32-20-28(35(59-6)22-33(32)46-37)16-12-19-44(3,4)26-60-43(56)47-39(27-14-10-9-11-15-27)41(54)51-25-30(61-36)21-34(51)40(53)48-45(24-29(45)8-2)42(55)49-62(57,58)31-17-18-31;1-7-28-23-44(28,40(53)48-62(56,57)30-16-17-30)47-38(51)33-20-29-24-50(33)39(52)37(26-13-10-9-11-14-26)46-41(54)60-25-43(3,4)18-12-15-27-19-31-32(21-34(27)58-6)45-36(22-35(31)61-29)49(5)42(55)59-8-2;1-7-28-22-43(28,40(53)47-60(55,56)30-15-16-30)46-38(51)33-19-29-23-49(33)39(52)37(26-12-9-8-10-13-26)45-41(54)58-24-42(3,4)17-11-14-27-18-31-32(20-34(27)57-6)44-36(21-35(31)59-29)48(5)25(2)50;1-5-27-22-42(27,39(52)47-59(54,55)29-13-14-29)46-37(50)32-19-28-23-48(32)38(51)36(25-10-7-6-8-11-25)45-40(53)57-24-41(2,3)15-9-12-26-18-30-31(20-33(26)56-4)44-35(43-16-17-49)21-34(30)58-28/h8,20,22-23,27,29-31,34,39H,2,7,9-19,21,24-26H2,1,3-6H3,(H,47,56)(H,48,53)(H,49,55);7,19,21-22,26,28-30,33,37H,1,8-18,20,23-25H2,2-6H3,(H,46,54)(H,47,51)(H,48,53);7,18,20-21,26,28-30,33,37H,1,8-17,19,22-24H2,2-6H3,(H,45,54)(H,46,51)(H,47,53);5,18,20-21,25,27-29,32,36,49H,1,6-17,19,22-24H2,2-4H3,(H,43,44)(H,45,53)(H,46,50)(H,47,52)/t29-,30-,34+,39+,45?;28-,29-,33+,37+,44?;28-,29-,33+,37+,43?;27-,28-,32+,36+,42?/m1111/s1
InChIKeyROZHKMMXJYILBN-OPNNSYDSSA-N
XLogP17.94
TPSA831.74 Ų
H-Bond Donors14
H-Bond Acceptors46
Rotatable Bonds41
Heavy Atoms243
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003450.21
LogP ≤ 517.94
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1046

Analyze (3R,5S,8S)-22-[acetyl(methyl)amino]-8-cyclohexyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(3R,5S,8S)-22-[butanoyl(methyl)amino]-8-cyclohexyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(3R,5S,8S)-8-cyclohexyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-22-(2-hydroxyethylamino)-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;ethyl N-[(3R,5S,8S)-8-cyclohexyl-5-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-22-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S,8S)-22-[acetyl(methyl)amino]-8-cyclohexyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(3R,5S,8S)-22-[butanoyl(methyl)amino]-8-cyclohexyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(3R,5S,8S)-8-cyclohexyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-22-(2-hydroxyethylamino)-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;ethyl N-[(3R,5S,8S)-8-cyclohexyl-5-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-22-yl]-N-methylcarbamate?
The IUPAC name of (3R,5S,8S)-22-[acetyl(methyl)amino]-8-cyclohexyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(3R,5S,8S)-22-[butanoyl(methyl)amino]-8-cyclohexyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(3R,5S,8S)-8-cyclohexyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-22-(2-hydroxyethylamino)-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;ethyl N-[(3R,5S,8S)-8-cyclohexyl-5-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-22-yl]-N-methylcarbamate (CID 160687707) is (3R,5S,8S)-22-[acetyl(methyl)amino]-8-cyclohexyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(3R,5S,8S)-22-[butanoyl(methyl)amino]-8-cyclohexyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(3R,5S,8S)-8-cyclohexyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-22-(2-hydroxyethylamino)-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;ethyl N-[(3R,5S,8S)-8-cyclohexyl-5-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-22-yl]-N-methylcarbamate.
What is the SMILES notation for (3R,5S,8S)-22-[acetyl(methyl)amino]-8-cyclohexyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(3R,5S,8S)-22-[butanoyl(methyl)amino]-8-cyclohexyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(3R,5S,8S)-8-cyclohexyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-22-(2-hydroxyethylamino)-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;ethyl N-[(3R,5S,8S)-8-cyclohexyl-5-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-22-yl]-N-methylcarbamate?
The canonical SMILES for (3R,5S,8S)-22-[acetyl(methyl)amino]-8-cyclohexyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(3R,5S,8S)-22-[butanoyl(methyl)amino]-8-cyclohexyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(3R,5S,8S)-8-cyclohexyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-22-(2-hydroxyethylamino)-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;ethyl N-[(3R,5S,8S)-8-cyclohexyl-5-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-22-yl]-N-methylcarbamate is C=C[C@@H]1CC1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(cc(N(C)C(=O)CCC)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1CC1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(cc(N(C)C(=O)OCC)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1CC1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(cc(N(C)C(C)=O)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1CC1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(cc(NCCO)nc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of (3R,5S,8S)-22-[acetyl(methyl)amino]-8-cyclohexyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(3R,5S,8S)-22-[butanoyl(methyl)amino]-8-cyclohexyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(3R,5S,8S)-8-cyclohexyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-22-(2-hydroxyethylamino)-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;ethyl N-[(3R,5S,8S)-8-cyclohexyl-5-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-22-yl]-N-methylcarbamate?
The InChIKey is ROZHKMMXJYILBN-OPNNSYDSSA-N. The full InChI is InChI=1S/C45H62N6O10S.C44H60N6O11S.C43H58N6O10S.C42H58N6O10S/c1-7-13-38(52)50(5)37-23-36-32-20-28(35(59-6)22-33(32)46-37)16-12-19-44(3,4)26-60-43(56)47-39(27-14-10-9-11-15-27)41(54)51-25-30(61-36)21-34(51)40(53)48-45(24-29(45)8-2)42(55)49-62(57,58)31-17-18-31;1-7-28-23-44(28,40(53)48-62(56,57)30-16-17-30)47-38(51)33-20-29-24-50(33)39(52)37(26-13-10-9-11-14-26)46-41(54)60-25-43(3,4)18-12-15-27-19-31-32(21-34(27)58-6)45-36(22-35(31)61-29)49(5)42(55)59-8-2;1-7-28-22-43(28,40(53)47-60(55,56)30-15-16-30)46-38(51)33-19-29-23-49(33)39(52)37(26-12-9-8-10-13-26)45-41(54)58-24-42(3,4)17-11-14-27-18-31-32(20-34(27)57-6)44-36(21-35(31)59-29)48(5)25(2)50;1-5-27-22-42(27,39(52)47-59(54,55)29-13-14-29)46-37(50)32-19-28-23-48(32)38(51)36(25-10-7-6-8-11-25)45-40(53)57-24-41(2,3)15-9-12-26-18-30-31(20-33(26)56-4)44-35(43-16-17-49)21-34(30)58-28/h8,20,22-23,27,29-31,34,39H,2,7,9-19,21,24-26H2,1,3-6H3,(H,47,56)(H,48,53)(H,49,55);7,19,21-22,26,28-30,33,37H,1,8-18,20,23-25H2,2-6H3,(H,46,54)(H,47,51)(H,48,53);7,18,20-21,26,28-30,33,37H,1,8-17,19,22-24H2,2-6H3,(H,45,54)(H,46,51)(H,47,53);5,18,20-21,25,27-29,32,36,49H,1,6-17,19,22-24H2,2-4H3,(H,43,44)(H,45,53)(H,46,50)(H,47,52)/t29-,30-,34+,39+,45?;28-,29-,33+,37+,44?;28-,29-,33+,37+,43?;27-,28-,32+,36+,42?/m1111/s1.
What are the key properties of (3R,5S,8S)-22-[acetyl(methyl)amino]-8-cyclohexyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(3R,5S,8S)-22-[butanoyl(methyl)amino]-8-cyclohexyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(3R,5S,8S)-8-cyclohexyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-22-(2-hydroxyethylamino)-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;ethyl N-[(3R,5S,8S)-8-cyclohexyl-5-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-22-yl]-N-methylcarbamate?
(3R,5S,8S)-22-[acetyl(methyl)amino]-8-cyclohexyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(3R,5S,8S)-22-[butanoyl(methyl)amino]-8-cyclohexyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(3R,5S,8S)-8-cyclohexyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-22-(2-hydroxyethylamino)-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;ethyl N-[(3R,5S,8S)-8-cyclohexyl-5-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-22-yl]-N-methylcarbamate has a molecular weight of 3450.21 g/mol, XLogP of 17.94, 41 rotatable bonds, 14 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8S)-22-[acetyl(methyl)amino]-8-cyclohexyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(3R,5S,8S)-22-[butanoyl(methyl)amino]-8-cyclohexyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;(3R,5S,8S)-8-cyclohexyl-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-22-(2-hydroxyethylamino)-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carboxamide;ethyl N-[(3R,5S,8S)-8-cyclohexyl-5-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-18-methoxy-13,13-dimethyl-7,10-dioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaen-22-yl]-N-methylcarbamate is sourced from PubChem (CID 160687707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).