(1R,19R,21R,25S,28S,29S)-25-tert-butyl-29-cyclopropyl-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-7-methoxy-23,26-dioxo-2,22-dioxa-4,11,24,27-tetrazapentacyclo[25.2.1.03,12.05,10.019,21]triaconta-3,5(10),6,8,11-pentaene-28-carboxamide

C42H56F2N6O9S — CID 131996856

About (1R,19R,21R,25S,28S,29S)-25-tert-butyl-29-cyclopropyl-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-7-methoxy-23,26-dioxo-2,22-dioxa-4,11,24,27-tetrazapentacyclo[25.2.1.03,12.05,10.019,21]triaconta-3,5(10),6,8,11-pentaene-28-carboxamide

(1R,19R,21R,25S,28S,29S)-25-tert-butyl-29-cyclopropyl-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-7-methoxy-23,26-dioxo-2,22-dioxa-4,11,24,27-tetrazapentacyclo[25.2.1.03,12.05,10.019,21]triaconta-3,5(10),6,8,11-pentaene-28-carboxamide (PubChem CID 131996856) has the molecular formula C42H56F2N6O9S and a molecular weight of 859.01 g/mol. Its IUPAC name is (1R,19R,21R,25S,28S,29S)-25-tert-butyl-29-cyclopropyl-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-7-methoxy-23,26-dioxo-2,22-dioxa-4,11,24,27-tetrazapentacyclo[25.2.1.03,12.05,10.019,21]triaconta-3,5(10),6,8,11-pentaene-28-carboxamide.

Molecular Properties

• Compound Name: (1R,19R,21R,25S,28S,29S)-25-tert-butyl-29-cyclopropyl-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-7-methoxy-23,26-dioxo-2,22-dioxa-4,11,24,27-tetrazapentacyclo[25.2.1.03,12.05,10.019,21]triaconta-3,5(10),6,8,11-pentaene-28-carboxamide
• PubChem CID: 131996856
• Molecular Formula: C42H56F2N6O9S
• Molecular Weight: 859.01 g/mol
• Exact Mass: 858.38
• IUPAC Name: (1R,19R,21R,25S,28S,29S)-25-tert-butyl-29-cyclopropyl-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-7-methoxy-23,26-dioxo-2,22-dioxa-4,11,24,27-tetrazapentacyclo[25.2.1.03,12.05,10.019,21]triaconta-3,5(10),6,8,11-pentaene-28-carboxamide
• SMILES: COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]2C[C@H]2CCCCCC3)[C@H](C(=O)N[C@]2(C(=O)NS(=O)(=O)C3(C)CC3)C[C@H]2C(F)F)[C@@H]1C1CC1
• InChI: InChI=1S/C42H56F2N6O9S/c1-40(2,3)33-37(52)50-21-30(31(22-12-13-22)32(50)35(51)48-42(20-25(42)34(43)44)38(53)49-60(55,56)41(4)16-17-41)58-36-27(45-26-15-14-24(57-5)19-28(26)46-36)11-9-7-6-8-10-23-18-29(23)59-39(54)47-33/h14-15,19,22-23,25,29-34H,6-13,16-18,20-21H2,1-5H3,(H,47,54)(H,48,51)(H,49,53)/t23-,25+,29-,30+,31-,32+,33-,42-/m1/s1
• InChIKey: KOWBCQXQFANKSC-UYHGAJNCSA-N
• XLogP: 4.80
• TPSA: 195.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.01
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1R,19R,21R,25S,28S,29S)-25-tert-butyl-29-cyclopropyl-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-7-methoxy-23,26-dioxo-2,22-dioxa-4,11,24,27-tetrazapentacyclo[25.2.1.03,12.05,10.019,21]triaconta-3,5(10),6,8,11-pentaene-28-carboxamide?

The IUPAC name of (1R,19R,21R,25S,28S,29S)-25-tert-butyl-29-cyclopropyl-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-7-methoxy-23,26-dioxo-2,22-dioxa-4,11,24,27-tetrazapentacyclo[25.2.1.03,12.05,10.019,21]triaconta-3,5(10),6,8,11-pentaene-28-carboxamide (CID 131996856) is (1R,19R,21R,25S,28S,29S)-25-tert-butyl-29-cyclopropyl-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-7-methoxy-23,26-dioxo-2,22-dioxa-4,11,24,27-tetrazapentacyclo[25.2.1.03,12.05,10.019,21]triaconta-3,5(10),6,8,11-pentaene-28-carboxamide.

What is the SMILES notation for (1R,19R,21R,25S,28S,29S)-25-tert-butyl-29-cyclopropyl-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-7-methoxy-23,26-dioxo-2,22-dioxa-4,11,24,27-tetrazapentacyclo[25.2.1.03,12.05,10.019,21]triaconta-3,5(10),6,8,11-pentaene-28-carboxamide?

The canonical SMILES for (1R,19R,21R,25S,28S,29S)-25-tert-butyl-29-cyclopropyl-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-7-methoxy-23,26-dioxo-2,22-dioxa-4,11,24,27-tetrazapentacyclo[25.2.1.03,12.05,10.019,21]triaconta-3,5(10),6,8,11-pentaene-28-carboxamide is COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]2C[C@H]2CCCCCC3)[C@H](C(=O)N[C@]2(C(=O)NS(=O)(=O)C3(C)CC3)C[C@H]2C(F)F)[C@@H]1C1CC1.

What is the InChIKey of (1R,19R,21R,25S,28S,29S)-25-tert-butyl-29-cyclopropyl-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-7-methoxy-23,26-dioxo-2,22-dioxa-4,11,24,27-tetrazapentacyclo[25.2.1.03,12.05,10.019,21]triaconta-3,5(10),6,8,11-pentaene-28-carboxamide?

The InChIKey is KOWBCQXQFANKSC-UYHGAJNCSA-N. The full InChI is InChI=1S/C42H56F2N6O9S/c1-40(2,3)33-37(52)50-21-30(31(22-12-13-22)32(50)35(51)48-42(20-25(42)34(43)44)38(53)49-60(55,56)41(4)16-17-41)58-36-27(45-26-15-14-24(57-5)19-28(26)46-36)11-9-7-6-8-10-23-18-29(23)59-39(54)47-33/h14-15,19,22-23,25,29-34H,6-13,16-18,20-21H2,1-5H3,(H,47,54)(H,48,51)(H,49,53)/t23-,25+,29-,30+,31-,32+,33-,42-/m1/s1.

What are the key properties of (1R,19R,21R,25S,28S,29S)-25-tert-butyl-29-cyclopropyl-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-7-methoxy-23,26-dioxo-2,22-dioxa-4,11,24,27-tetrazapentacyclo[25.2.1.03,12.05,10.019,21]triaconta-3,5(10),6,8,11-pentaene-28-carboxamide?

(1R,19R,21R,25S,28S,29S)-25-tert-butyl-29-cyclopropyl-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-7-methoxy-23,26-dioxo-2,22-dioxa-4,11,24,27-tetrazapentacyclo[25.2.1.03,12.05,10.019,21]triaconta-3,5(10),6,8,11-pentaene-28-carboxamide has a molecular weight of 859.01 g/mol, XLogP of 4.80, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,19R,21R,25S,28S,29S)-25-tert-butyl-29-cyclopropyl-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-7-methoxy-23,26-dioxo-2,22-dioxa-4,11,24,27-tetrazapentacyclo[25.2.1.03,12.05,10.019,21]triaconta-3,5(10),6,8,11-pentaene-28-carboxamide is sourced from PubChem (CID 131996856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).