Question 1

What is the IUPAC name of (1R,18R,22R,26S,29S,30S)-26-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-30-ethyl-7-methoxy-24,27-dioxo-22-(trifluoromethyl)-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxamide;(1R,18R,22S,26S,29S,30S)-26-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-30-ethyl-7-methoxy-24,27-dioxo-22-(trifluoromethyl)-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxamide;methane;trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-cyclohexyl-28-ethyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-cyclopentyl-28-ethyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide?

Accepted Answer

The IUPAC name of (1R,18R,22R,26S,29S,30S)-26-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-30-ethyl-7-methoxy-24,27-dioxo-22-(trifluoromethyl)-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxamide;(1R,18R,22S,26S,29S,30S)-26-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-30-ethyl-7-methoxy-24,27-dioxo-22-(trifluoromethyl)-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxamide;methane;trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-cyclohexyl-28-ethyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-cyclopentyl-28-ethyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide (CID 159508995) is (1R,18R,22R,26S,29S,30S)-26-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-30-ethyl-7-methoxy-24,27-dioxo-22-(trifluoromethyl)-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxamide;(1R,18R,22S,26S,29S,30S)-26-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-30-ethyl-7-methoxy-24,27-dioxo-22-(trifluoromethyl)-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxamide;methane;trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-cyclohexyl-28-ethyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-cyclopentyl-28-ethyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide.

Question 2

What is the SMILES notation for (1R,18R,22R,26S,29S,30S)-26-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-30-ethyl-7-methoxy-24,27-dioxo-22-(trifluoromethyl)-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxamide;(1R,18R,22S,26S,29S,30S)-26-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-30-ethyl-7-methoxy-24,27-dioxo-22-(trifluoromethyl)-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxamide;methane;trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-cyclohexyl-28-ethyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-cyclopentyl-28-ethyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide?

Accepted Answer

The canonical SMILES for (1R,18R,22R,26S,29S,30S)-26-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-30-ethyl-7-methoxy-24,27-dioxo-22-(trifluoromethyl)-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxamide;(1R,18R,22S,26S,29S,30S)-26-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-30-ethyl-7-methoxy-24,27-dioxo-22-(trifluoromethyl)-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxamide;methane;trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-cyclohexyl-28-ethyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-cyclopentyl-28-ethyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide is C.C.CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@]3(C(F)(F)F)CCC[C@H]3CCCCCc3nc4ccc(OC)cc4nc3O2)[C@@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C(F)F.CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@]3(C(F)(F)F)CCC[C@H]3CCCCCc3nc4ccc(OC)cc4nc3O2)[C@@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C(F)F.CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C3CCCC3)CC(=O)O[C@@H]3C[C@H]3CCCCCc3nc4ccc(OC)cc4nc3O2)[C@@H]1C(=O)C[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C(F)F.CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C3CCCCC3)CC(=O)O[C@@H]3C[C@H]3CCCCCc3nc4ccc(OC)cc4nc3O2)[C@@H]1C(=O)C[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C(F)F.

Question 3

What is the InChIKey of (1R,18R,22R,26S,29S,30S)-26-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-30-ethyl-7-methoxy-24,27-dioxo-22-(trifluoromethyl)-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxamide;(1R,18R,22S,26S,29S,30S)-26-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-30-ethyl-7-methoxy-24,27-dioxo-22-(trifluoromethyl)-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxamide;methane;trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-cyclohexyl-28-ethyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-cyclopentyl-28-ethyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide?

Accepted Answer

The InChIKey is MAJBSGGEPFPOJE-DISHRFKDSA-N. The full InChI is InChI=1S/C44H58F2N4O9S.2C43H56F5N5O9S.C42H54F2N4O9S.2CH4/c1-4-28-36-24-50(38(28)34(51)23-44(22-30(44)39(45)46)42(54)49-60(55,56)43(2)17-18-43)41(53)29(25-11-7-5-8-12-25)21-37(52)58-35-19-26(35)13-9-6-10-14-32-40(59-36)48-33-20-27(57-3)15-16-31(33)47-32;2*1-6-26-32-22-53(34(26)36(55)51-41(21-28(41)35(44)45)39(57)52-63(58,59)25-15-16-25)38(56)27(40(2,3)4)20-33(54)62-42(43(46,47)48)18-10-12-23(42)11-8-7-9-13-30-37(61-32)50-31-19-24(60-5)14-17-29(31)49-30;1-3-27-35-22-48(37(27)33(49)21-42(20-29(42)38(43)44)41(52)47-58(53,54)26-14-15-26)40(51)28(23-9-7-8-10-23)19-36(50)56-34-17-24(34)11-5-4-6-12-31-39(57-35)46-32-18-25(55-2)13-16-30(32)45-31;;/h15-16,20,25-26,28-30,35-36,38-39H,4-14,17-19,21-24H2,1-3H3,(H,49,54);2*14,17,19,23,25-28,32,34-35H,6-13,15-16,18,20-22H2,1-5H3,(H,51,55)(H,52,57);13,16,18,23-24,26-29,34-35,37-38H,3-12,14-15,17,19-22H2,1-2H3,(H,47,52);2*1H4/t26-,28-,29+,30+,35-,36+,38+,44-;23-,26-,27-,28+,32+,34+,41-,42+;23-,26-,27-,28+,32+,34+,41-,42-;24-,27-,28+,29+,34-,35+,37+,42-;;/m1111../s1.

Question 4

What are the key properties of (1R,18R,22R,26S,29S,30S)-26-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-30-ethyl-7-methoxy-24,27-dioxo-22-(trifluoromethyl)-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxamide;(1R,18R,22S,26S,29S,30S)-26-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-30-ethyl-7-methoxy-24,27-dioxo-22-(trifluoromethyl)-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxamide;methane;trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-cyclohexyl-28-ethyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-cyclopentyl-28-ethyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide?

Accepted Answer

(1R,18R,22R,26S,29S,30S)-26-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-30-ethyl-7-methoxy-24,27-dioxo-22-(trifluoromethyl)-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxamide;(1R,18R,22S,26S,29S,30S)-26-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-30-ethyl-7-methoxy-24,27-dioxo-22-(trifluoromethyl)-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxamide;methane;trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-cyclohexyl-28-ethyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-cyclopentyl-28-ethyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide has a molecular weight of 3546.10 g/mol, XLogP of 25.83, 36 rotatable bonds, 6 hydrogen bond donors, and 44 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for (1R,18R,22R,26S,29S,30S)-26-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-30-ethyl-7-methoxy-24,27-dioxo-22-(trifluoromethyl)-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxamide;(1R,18R,22S,26S,29S,30S)-26-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-30-ethyl-7-methoxy-24,27-dioxo-22-(trifluoromethyl)-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxamide;methane;trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-cyclohexyl-28-ethyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-cyclopentyl-28-ethyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 159508995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	(1R,18R,22R,26S,29S,30S)-26-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-30-ethyl-7-methoxy-24,27-dioxo-22-(trifluoromethyl)-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxamide;(1R,18R,22S,26S,29S,30S)-26-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-30-ethyl-7-methoxy-24,27-dioxo-22-(trifluoromethyl)-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxamide;methane;trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-cyclohexyl-28-ethyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-cyclopentyl-28-ethyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide
PubChem CID	159508995
Molecular Formula	C174H232F14N18O36S4
Molecular Weight	3546.10 g/mol
Exact Mass	3543.55
IUPAC Name	(1R,18R,22R,26S,29S,30S)-26-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-30-ethyl-7-methoxy-24,27-dioxo-22-(trifluoromethyl)-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxamide;(1R,18R,22S,26S,29S,30S)-26-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-30-ethyl-7-methoxy-24,27-dioxo-22-(trifluoromethyl)-2,23-dioxa-4,11,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5(10),6,8,11-pentaene-29-carboxamide;methane;trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-cyclohexyl-28-ethyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;trans-(1R,2R)-1-[2-[(1R,18R,20R,24S,27S,28S)-24-cyclopentyl-28-ethyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-(difluoromethyl)cyclopropane-1-carboxamide
SMILES	C.C.CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@@]3(C(F)(F)F)CCC[C@H]3CCCCCc3nc4ccc(OC)cc4nc3O2)[C@@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C(F)F.CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)CC(=O)O[C@]3(C(F)(F)F)CCC[C@H]3CCCCCc3nc4ccc(OC)cc4nc3O2)[C@@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C(F)F.CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C3CCCC3)CC(=O)O[C@@H]3C[C@H]3CCCCCc3nc4ccc(OC)cc4nc3O2)[C@@H]1C(=O)C[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C(F)F.CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C3CCCCC3)CC(=O)O[C@@H]3C[C@H]3CCCCCc3nc4ccc(OC)cc4nc3O2)[C@@H]1C(=O)C[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C(F)F
InChI	InChI=1S/C44H58F2N4O9S.2C43H56F5N5O9S.C42H54F2N4O9S.2CH4/c1-4-28-36-24-50(38(28)34(51)23-44(22-30(44)39(45)46)42(54)49-60(55,56)43(2)17-18-43)41(53)29(25-11-7-5-8-12-25)21-37(52)58-35-19-26(35)13-9-6-10-14-32-40(59-36)48-33-20-27(57-3)15-16-31(33)47-32;21-6-26-32-22-53(34(26)36(55)51-41(21-28(41)35(44)45)39(57)52-63(58,59)25-15-16-25)38(56)27(40(2,3)4)20-33(54)62-42(43(46,47)48)18-10-12-23(42)11-8-7-9-13-30-37(61-32)50-31-19-24(60-5)14-17-29(31)49-30;1-3-27-35-22-48(37(27)33(49)21-42(20-29(42)38(43)44)41(52)47-58(53,54)26-14-15-26)40(51)28(23-9-7-8-10-23)19-36(50)56-34-17-24(34)11-5-4-6-12-31-39(57-35)46-32-18-25(55-2)13-16-30(32)45-31;;/h15-16,20,25-26,28-30,35-36,38-39H,4-14,17-19,21-24H2,1-3H3,(H,49,54);214,17,19,23,25-28,32,34-35H,6-13,15-16,18,20-22H2,1-5H3,(H,51,55)(H,52,57);13,16,18,23-24,26-29,34-35,37-38H,3-12,14-15,17,19-22H2,1-2H3,(H,47,52);2*1H4/t26-,28-,29+,30+,35-,36+,38+,44-;23-,26-,27-,28+,32+,34+,41-,42+;23-,26-,27-,28+,32+,34+,41-,42-;24-,27-,28+,29+,34-,35+,37+,42-;;/m1111../s1
InChIKey	MAJBSGGEPFPOJE-DISHRFKDSA-N
XLogP	25.83
TPSA	708.70 Å²
H-Bond Donors	6
H-Bond Acceptors	44
Rotatable Bonds	36
Heavy Atoms	246
Complexity	—

Rule	Value
MW ≤ 500	3546.10
LogP ≤ 5	25.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	44

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions