Question 1

What is the IUPAC name of (1R,18R,19S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-N-[(2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxamide?

Accepted Answer

The IUPAC name of (1R,18R,19S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-N-[(2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxamide (CID 131997079) is (1R,18R,19S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-N-[(2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxamide.

Question 2

What is the SMILES notation for (1R,18R,19S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-N-[(2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxamide?

Accepted Answer

The canonical SMILES for (1R,18R,19S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-N-[(2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxamide is C[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3CC4C[C@@H]4[C@H]3CCCCCc3nc4ccc(C#N)cc4nc3O2)[C@@H]1C(=O)NC1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C(F)F.

Question 3

What is the InChIKey of (1R,18R,19S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-N-[(2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxamide?

Accepted Answer

The InChIKey is GMEOROGBZLFLSR-AVWXELTESA-N. The full InChI is InChI=1S/C42H53F2N7O8S/c1-21-31-20-51(32(21)35(52)49-42(18-26(42)34(43)44)38(54)50-60(56,57)41(5)13-14-41)37(53)33(40(2,3)4)48-39(55)59-30-17-23-16-25(23)24(30)9-7-6-8-10-28-36(58-31)47-29-15-22(19-45)11-12-27(29)46-28/h11-12,15,21,23-26,30-34H,6-10,13-14,16-18,20H2,1-5H3,(H,48,55)(H,49,52)(H,50,54)/t21-,23?,24-,25+,26+,30-,31+,32+,33-,42?/m1/s1.

Question 4

What are the key properties of (1R,18R,19S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-N-[(2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxamide?

Accepted Answer

(1R,18R,19S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-N-[(2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxamide has a molecular weight of 853.99 g/mol, XLogP of 4.52, 6 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,23R,27S,30S,31S)-27-tert-butyl-7-cyano-N-[(2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxamide is sourced from PubChem (CID 131997079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Rule	Value
MW ≤ 500	853.99
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

(1R,18R,19S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-N-[(2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxamide

About (1R,18R,19S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-N-[(2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxamide

Molecular Properties

Lipinski Rule of Five

Analyze (1R,18R,19S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-N-[(2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxamide with MolForge

Related Compounds

Frequently Asked Questions

Compound Name	(1R,18R,19S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-N-[(2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxamide
PubChem CID	131997079
Molecular Formula	C42H53F2N7O8S
Molecular Weight	853.99 g/mol
Exact Mass	853.36
IUPAC Name	(1R,18R,19S,23R,27S,30S,31S)-27-tert-butyl-7-cyano-N-[(2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-30-carboxamide
SMILES	C[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3CC4C[C@@H]4[C@H]3CCCCCc3nc4ccc(C#N)cc4nc3O2)[C@@H]1C(=O)NC1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C(F)F
InChI	InChI=1S/C42H53F2N7O8S/c1-21-31-20-51(32(21)35(52)49-42(18-26(42)34(43)44)38(54)50-60(56,57)41(5)13-14-41)37(53)33(40(2,3)4)48-39(55)59-30-17-23-16-25(23)24(30)9-7-6-8-10-28-36(58-31)47-29-15-22(19-45)11-12-27(29)46-28/h11-12,15,21,23-26,30-34H,6-10,13-14,16-18,20H2,1-5H3,(H,48,55)(H,49,52)(H,50,54)/t21-,23?,24-,25+,26+,30-,31+,32+,33-,42?/m1/s1
InChIKey	GMEOROGBZLFLSR-AVWXELTESA-N
XLogP	4.52
TPSA	209.78 Å²
H-Bond Donors	3
H-Bond Acceptors	11
Rotatable Bonds	6
Heavy Atoms	60
Complexity	—