Question 1

What is the IUPAC name of (1R,18R,19S,22S,24R,28S,31S,32S)-28-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-32-ethyl-7-methoxy-26,29-dioxo-2,25-dioxa-4,11,27,30-tetrazahexacyclo[28.2.1.03,12.05,10.018,24.019,22]tritriaconta-3,5(10),6,8,11-pentaene-31-carboxamide?

Accepted Answer

The IUPAC name of (1R,18R,19S,22S,24R,28S,31S,32S)-28-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-32-ethyl-7-methoxy-26,29-dioxo-2,25-dioxa-4,11,27,30-tetrazahexacyclo[28.2.1.03,12.05,10.018,24.019,22]tritriaconta-3,5(10),6,8,11-pentaene-31-carboxamide (CID 131996731) is (1R,18R,19S,22S,24R,28S,31S,32S)-28-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-32-ethyl-7-methoxy-26,29-dioxo-2,25-dioxa-4,11,27,30-tetrazahexacyclo[28.2.1.03,12.05,10.018,24.019,22]tritriaconta-3,5(10),6,8,11-pentaene-31-carboxamide.

Question 2

What is the SMILES notation for (1R,18R,19S,22S,24R,28S,31S,32S)-28-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-32-ethyl-7-methoxy-26,29-dioxo-2,25-dioxa-4,11,27,30-tetrazahexacyclo[28.2.1.03,12.05,10.018,24.019,22]tritriaconta-3,5(10),6,8,11-pentaene-31-carboxamide?

Accepted Answer

The canonical SMILES for (1R,18R,19S,22S,24R,28S,31S,32S)-28-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-32-ethyl-7-methoxy-26,29-dioxo-2,25-dioxa-4,11,27,30-tetrazahexacyclo[28.2.1.03,12.05,10.018,24.019,22]tritriaconta-3,5(10),6,8,11-pentaene-31-carboxamide is CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3C[C@@H]4CC[C@@H]4[C@H]3CCCCCc3nc4ccc(OC)cc4nc3O2)[C@@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C(F)F.

Question 3

What is the InChIKey of (1R,18R,19S,22S,24R,28S,31S,32S)-28-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-32-ethyl-7-methoxy-26,29-dioxo-2,25-dioxa-4,11,27,30-tetrazahexacyclo[28.2.1.03,12.05,10.018,24.019,22]tritriaconta-3,5(10),6,8,11-pentaene-31-carboxamide?

Accepted Answer

The InChIKey is RIIDLJFINFPAOT-YYRYTWSGSA-N. The full InChI is InChI=1S/C43H58F2N6O9S/c1-6-25-33-21-51(34(25)37(52)49-43(20-28(43)36(44)45)40(54)50-61(56,57)24-14-15-24)39(53)35(42(2,3)4)48-41(55)60-32-18-22-12-16-26(22)27(32)10-8-7-9-11-30-38(59-33)47-31-19-23(58-5)13-17-29(31)46-30/h13,17,19,22,24-28,32-36H,6-12,14-16,18,20-21H2,1-5H3,(H,48,55)(H,49,52)(H,50,54)/t22-,25+,26-,27+,28-,32+,33-,34-,35+,43+/m0/s1.

Question 4

What are the key properties of (1R,18R,19S,22S,24R,28S,31S,32S)-28-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-32-ethyl-7-methoxy-26,29-dioxo-2,25-dioxa-4,11,27,30-tetrazahexacyclo[28.2.1.03,12.05,10.018,24.019,22]tritriaconta-3,5(10),6,8,11-pentaene-31-carboxamide?

Accepted Answer

(1R,18R,19S,22S,24R,28S,31S,32S)-28-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-32-ethyl-7-methoxy-26,29-dioxo-2,25-dioxa-4,11,27,30-tetrazahexacyclo[28.2.1.03,12.05,10.018,24.019,22]tritriaconta-3,5(10),6,8,11-pentaene-31-carboxamide has a molecular weight of 873.03 g/mol, XLogP of 5.04, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for (1R,18R,19S,22S,24R,28S,31S,32S)-28-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-32-ethyl-7-methoxy-26,29-dioxo-2,25-dioxa-4,11,27,30-tetrazahexacyclo[28.2.1.03,12.05,10.018,24.019,22]tritriaconta-3,5(10),6,8,11-pentaene-31-carboxamide is sourced from PubChem (CID 131996731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Rule	Value
MW ≤ 500	873.03
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

(1R,18R,19S,22S,24R,28S,31S,32S)-28-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-32-ethyl-7-methoxy-26,29-dioxo-2,25-dioxa-4,11,27,30-tetrazahexacyclo[28.2.1.03,12.05,10.018,24.019,22]tritriaconta-3,5(10),6,8,11-pentaene-31-carboxamide

About (1R,18R,19S,22S,24R,28S,31S,32S)-28-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-32-ethyl-7-methoxy-26,29-dioxo-2,25-dioxa-4,11,27,30-tetrazahexacyclo[28.2.1.03,12.05,10.018,24.019,22]tritriaconta-3,5(10),6,8,11-pentaene-31-carboxamide

Molecular Properties

Lipinski Rule of Five

Analyze (1R,18R,19S,22S,24R,28S,31S,32S)-28-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-32-ethyl-7-methoxy-26,29-dioxo-2,25-dioxa-4,11,27,30-tetrazahexacyclo[28.2.1.03,12.05,10.018,24.019,22]tritriaconta-3,5(10),6,8,11-pentaene-31-carboxamide with MolForge

Related Compounds

Frequently Asked Questions

Compound Name	(1R,18R,19S,22S,24R,28S,31S,32S)-28-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-32-ethyl-7-methoxy-26,29-dioxo-2,25-dioxa-4,11,27,30-tetrazahexacyclo[28.2.1.03,12.05,10.018,24.019,22]tritriaconta-3,5(10),6,8,11-pentaene-31-carboxamide
PubChem CID	131996731
Molecular Formula	C43H58F2N6O9S
Molecular Weight	873.03 g/mol
Exact Mass	872.40
IUPAC Name	(1R,18R,19S,22S,24R,28S,31S,32S)-28-tert-butyl-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-32-ethyl-7-methoxy-26,29-dioxo-2,25-dioxa-4,11,27,30-tetrazahexacyclo[28.2.1.03,12.05,10.018,24.019,22]tritriaconta-3,5(10),6,8,11-pentaene-31-carboxamide
SMILES	CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3C[C@@H]4CC[C@@H]4[C@H]3CCCCCc3nc4ccc(OC)cc4nc3O2)[C@@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C(F)F
InChI	InChI=1S/C43H58F2N6O9S/c1-6-25-33-21-51(34(25)37(52)49-43(20-28(43)36(44)45)40(54)50-61(56,57)24-14-15-24)39(53)35(42(2,3)4)48-41(55)60-32-18-22-12-16-26(22)27(32)10-8-7-9-11-30-38(59-33)47-31-19-23(58-5)13-17-29(31)46-30/h13,17,19,22,24-28,32-36H,6-12,14-16,18,20-21H2,1-5H3,(H,48,55)(H,49,52)(H,50,54)/t22-,25+,26-,27+,28-,32+,33-,34-,35+,43+/m0/s1
InChIKey	RIIDLJFINFPAOT-YYRYTWSGSA-N
XLogP	5.04
TPSA	195.22 Å²
H-Bond Donors	3
H-Bond Acceptors	11
Rotatable Bonds	8
Heavy Atoms	61
Complexity	—