27-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.119,21.03,12.05,10.018,23]tritriaconta-3,5(10),6,8,11-pentaene-30-carboxamide

C42H56F2N6O9S — CID 123751155

About 27-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.119,21.03,12.05,10.018,23]tritriaconta-3,5(10),6,8,11-pentaene-30-carboxamide

27-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.119,21.03,12.05,10.018,23]tritriaconta-3,5(10),6,8,11-pentaene-30-carboxamide (PubChem CID 123751155) has the molecular formula C42H56F2N6O9S and a molecular weight of 859.01 g/mol. Its IUPAC name is 27-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.119,21.03,12.05,10.018,23]tritriaconta-3,5(10),6,8,11-pentaene-30-carboxamide.

Molecular Properties

• Compound Name: 27-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.119,21.03,12.05,10.018,23]tritriaconta-3,5(10),6,8,11-pentaene-30-carboxamide
• PubChem CID: 123751155
• Molecular Formula: C42H56F2N6O9S
• Molecular Weight: 859.01 g/mol
• Exact Mass: 858.38
• IUPAC Name: 27-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.119,21.03,12.05,10.018,23]tritriaconta-3,5(10),6,8,11-pentaene-30-carboxamide
• SMILES: COc1ccc2nc3c(nc2c1)OC1CN(C(=O)C(C(C)(C)C)NC(=O)OC2CC4CC(C4)C2CCCCC3)C(C(=O)NC2(C(=O)NS(=O)(=O)C3CC3)CC2C(F)F)C1C
• InChI: InChI=1S/C42H56F2N6O9S/c1-21-32-20-50(33(21)36(51)48-42(19-27(42)35(43)44)39(53)49-60(55,56)25-12-13-25)38(52)34(41(2,3)4)47-40(54)59-31-17-22-15-23(16-22)26(31)9-7-6-8-10-29-37(58-32)46-30-18-24(57-5)11-14-28(30)45-29/h11,14,18,21-23,25-27,31-35H,6-10,12-13,15-17,19-20H2,1-5H3,(H,47,54)(H,48,51)(H,49,53)
• InChIKey: GJRADAYQAWCEMX-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 195.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.01
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 27-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.119,21.03,12.05,10.018,23]tritriaconta-3,5(10),6,8,11-pentaene-30-carboxamide?

The IUPAC name of 27-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.119,21.03,12.05,10.018,23]tritriaconta-3,5(10),6,8,11-pentaene-30-carboxamide (CID 123751155) is 27-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.119,21.03,12.05,10.018,23]tritriaconta-3,5(10),6,8,11-pentaene-30-carboxamide.

What is the SMILES notation for 27-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.119,21.03,12.05,10.018,23]tritriaconta-3,5(10),6,8,11-pentaene-30-carboxamide?

The canonical SMILES for 27-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.119,21.03,12.05,10.018,23]tritriaconta-3,5(10),6,8,11-pentaene-30-carboxamide is COc1ccc2nc3c(nc2c1)OC1CN(C(=O)C(C(C)(C)C)NC(=O)OC2CC4CC(C4)C2CCCCC3)C(C(=O)NC2(C(=O)NS(=O)(=O)C3CC3)CC2C(F)F)C1C.

What is the InChIKey of 27-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.119,21.03,12.05,10.018,23]tritriaconta-3,5(10),6,8,11-pentaene-30-carboxamide?

The InChIKey is GJRADAYQAWCEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56F2N6O9S/c1-21-32-20-50(33(21)36(51)48-42(19-27(42)35(43)44)39(53)49-60(55,56)25-12-13-25)38(52)34(41(2,3)4)47-40(54)59-31-17-22-15-23(16-22)26(31)9-7-6-8-10-29-37(58-32)46-30-18-24(57-5)11-14-28(30)45-29/h11,14,18,21-23,25-27,31-35H,6-10,12-13,15-17,19-20H2,1-5H3,(H,47,54)(H,48,51)(H,49,53).

What are the key properties of 27-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.119,21.03,12.05,10.018,23]tritriaconta-3,5(10),6,8,11-pentaene-30-carboxamide?

27-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.119,21.03,12.05,10.018,23]tritriaconta-3,5(10),6,8,11-pentaene-30-carboxamide has a molecular weight of 859.01 g/mol, XLogP of 4.65, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 27-tert-butyl-N-[1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]-7-methoxy-31-methyl-25,28-dioxo-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.119,21.03,12.05,10.018,23]tritriaconta-3,5(10),6,8,11-pentaene-30-carboxamide is sourced from PubChem (CID 123751155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).