(1R,18R,21S,23R,27S,30S)-27-tert-butyl-N-[(1R,2S)-2-(2,2-difluoroethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-13,13-difluoro-7-methoxy-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

C42H54F4N6O9S — CID 162593447

About (1R,18R,21S,23R,27S,30S)-27-tert-butyl-N-[(1R,2S)-2-(2,2-difluoroethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-13,13-difluoro-7-methoxy-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

(1R,18R,21S,23R,27S,30S)-27-tert-butyl-N-[(1R,2S)-2-(2,2-difluoroethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-13,13-difluoro-7-methoxy-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 162593447) has the molecular formula C42H54F4N6O9S and a molecular weight of 894.99 g/mol. Its IUPAC name is (1R,18R,21S,23R,27S,30S)-27-tert-butyl-N-[(1R,2S)-2-(2,2-difluoroethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-13,13-difluoro-7-methoxy-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

• Compound Name: (1R,18R,21S,23R,27S,30S)-27-tert-butyl-N-[(1R,2S)-2-(2,2-difluoroethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-13,13-difluoro-7-methoxy-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: 162593447
• Molecular Formula: C42H54F4N6O9S
• Molecular Weight: 894.99 g/mol
• Exact Mass: 894.36
• IUPAC Name: (1R,18R,21S,23R,27S,30S)-27-tert-butyl-N-[(1R,2S)-2-(2,2-difluoroethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-13,13-difluoro-7-methoxy-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: COc1ccc2nc3c(nc2c1)O[C@@H]1C[C@@H](C(=O)N[C@]2(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]2CC(F)F)N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@@H]2CC2[C@H]1CCCCC3(F)F
• InChI: InChI=1S/C42H54F4N6O9S/c1-39(2,3)33-36(54)52-20-24(18-29(52)34(53)50-41(19-22(41)16-31(43)44)37(55)51-62(57,58)40(4)12-13-40)60-35-32(47-27-10-9-23(59-5)17-28(27)48-35)42(45,46)11-7-6-8-25-26-14-21(26)15-30(25)61-38(56)49-33/h9-10,17,21-22,24-26,29-31,33H,6-8,11-16,18-20H2,1-5H3,(H,49,56)(H,50,53)(H,51,55)/t21-,22+,24+,25+,26?,29-,30+,33+,41+/m0/s1
• InChIKey: ZKPHHKUFXWYGMR-ZIOUVPKLSA-N
• XLogP: 5.35
• TPSA: 195.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	894.99
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1R,18R,21S,23R,27S,30S)-27-tert-butyl-N-[(1R,2S)-2-(2,2-difluoroethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-13,13-difluoro-7-methoxy-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?

The IUPAC name of (1R,18R,21S,23R,27S,30S)-27-tert-butyl-N-[(1R,2S)-2-(2,2-difluoroethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-13,13-difluoro-7-methoxy-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 162593447) is (1R,18R,21S,23R,27S,30S)-27-tert-butyl-N-[(1R,2S)-2-(2,2-difluoroethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-13,13-difluoro-7-methoxy-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.

What is the SMILES notation for (1R,18R,21S,23R,27S,30S)-27-tert-butyl-N-[(1R,2S)-2-(2,2-difluoroethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-13,13-difluoro-7-methoxy-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?

The canonical SMILES for (1R,18R,21S,23R,27S,30S)-27-tert-butyl-N-[(1R,2S)-2-(2,2-difluoroethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-13,13-difluoro-7-methoxy-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 COc1ccc2nc3c(nc2c1)O[C@@H]1C[C@@H](C(=O)N[C@]2(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]2CC(F)F)N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@@H]2CC2[C@H]1CCCCC3(F)F.

What is the InChIKey of (1R,18R,21S,23R,27S,30S)-27-tert-butyl-N-[(1R,2S)-2-(2,2-difluoroethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-13,13-difluoro-7-methoxy-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?

The InChIKey is ZKPHHKUFXWYGMR-ZIOUVPKLSA-N. The full InChI is InChI=1S/C42H54F4N6O9S/c1-39(2,3)33-36(54)52-20-24(18-29(52)34(53)50-41(19-22(41)16-31(43)44)37(55)51-62(57,58)40(4)12-13-40)60-35-32(47-27-10-9-23(59-5)17-28(27)48-35)42(45,46)11-7-6-8-25-26-14-21(26)15-30(25)61-38(56)49-33/h9-10,17,21-22,24-26,29-31,33H,6-8,11-16,18-20H2,1-5H3,(H,49,56)(H,50,53)(H,51,55)/t21-,22+,24+,25+,26?,29-,30+,33+,41+/m0/s1.

What are the key properties of (1R,18R,21S,23R,27S,30S)-27-tert-butyl-N-[(1R,2S)-2-(2,2-difluoroethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-13,13-difluoro-7-methoxy-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?

(1R,18R,21S,23R,27S,30S)-27-tert-butyl-N-[(1R,2S)-2-(2,2-difluoroethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-13,13-difluoro-7-methoxy-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 894.99 g/mol, XLogP of 5.35, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,21S,23R,27S,30S)-27-tert-butyl-N-[(1R,2S)-2-(2,2-difluoroethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-13,13-difluoro-7-methoxy-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 162593447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).