(1R,21R,25S,28S,29S)-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-7-methoxy-29-methyl-25-(1-methylcyclopentyl)-23,26-dioxo-2,22-dioxa-4,11,24,27-tetrazahexacyclo[25.2.1.03,12.05,10.017,19.019,21]triaconta-3,5(10),6,8,11-pentaene-28-carboxamide

C42H54F2N6O9S — CID 162571838

About (1R,21R,25S,28S,29S)-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-7-methoxy-29-methyl-25-(1-methylcyclopentyl)-23,26-dioxo-2,22-dioxa-4,11,24,27-tetrazahexacyclo[25.2.1.03,12.05,10.017,19.019,21]triaconta-3,5(10),6,8,11-pentaene-28-carboxamide

(1R,21R,25S,28S,29S)-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-7-methoxy-29-methyl-25-(1-methylcyclopentyl)-23,26-dioxo-2,22-dioxa-4,11,24,27-tetrazahexacyclo[25.2.1.03,12.05,10.017,19.019,21]triaconta-3,5(10),6,8,11-pentaene-28-carboxamide (PubChem CID 162571838) has the molecular formula C42H54F2N6O9S and a molecular weight of 856.99 g/mol. Its IUPAC name is (1R,21R,25S,28S,29S)-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-7-methoxy-29-methyl-25-(1-methylcyclopentyl)-23,26-dioxo-2,22-dioxa-4,11,24,27-tetrazahexacyclo[25.2.1.03,12.05,10.017,19.019,21]triaconta-3,5(10),6,8,11-pentaene-28-carboxamide.

Molecular Properties

• Compound Name: (1R,21R,25S,28S,29S)-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-7-methoxy-29-methyl-25-(1-methylcyclopentyl)-23,26-dioxo-2,22-dioxa-4,11,24,27-tetrazahexacyclo[25.2.1.03,12.05,10.017,19.019,21]triaconta-3,5(10),6,8,11-pentaene-28-carboxamide
• PubChem CID: 162571838
• Molecular Formula: C42H54F2N6O9S
• Molecular Weight: 856.99 g/mol
• Exact Mass: 856.36
• IUPAC Name: (1R,21R,25S,28S,29S)-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-7-methoxy-29-methyl-25-(1-methylcyclopentyl)-23,26-dioxo-2,22-dioxa-4,11,24,27-tetrazahexacyclo[25.2.1.03,12.05,10.017,19.019,21]triaconta-3,5(10),6,8,11-pentaene-28-carboxamide
• SMILES: COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C2(C)CCCC2)NC(=O)O[C@@H]2CC24CC4CCCC3)[C@H](C(=O)N[C@]2(C(=O)NS(=O)(=O)C3(C)CC3)C[C@H]2C(F)F)[C@@H]1C
• InChI: InChI=1S/C42H54F2N6O9S/c1-22-29-21-50(31(22)34(51)48-42(19-25(42)33(43)44)37(53)49-60(55,56)40(3)15-16-40)36(52)32(39(2)13-7-8-14-39)47-38(54)59-30-20-41(30)18-23(41)9-5-6-10-27-35(58-29)46-28-17-24(57-4)11-12-26(28)45-27/h11-12,17,22-23,25,29-33H,5-10,13-16,18-21H2,1-4H3,(H,47,54)(H,48,51)(H,49,53)/t22-,23?,25+,29+,30-,31+,32-,41?,42-/m1/s1
• InChIKey: UIPUNZXVPZNXBV-IHVOWTOCSA-N
• XLogP: 4.55
• 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	856.99
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1R,21R,25S,28S,29S)-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-7-methoxy-29-methyl-25-(1-methylcyclopentyl)-23,26-dioxo-2,22-dioxa-4,11,24,27-tetrazahexacyclo[25.2.1.03,12.05,10.017,19.019,21]triaconta-3,5(10),6,8,11-pentaene-28-carboxamide?

The IUPAC name of (1R,21R,25S,28S,29S)-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-7-methoxy-29-methyl-25-(1-methylcyclopentyl)-23,26-dioxo-2,22-dioxa-4,11,24,27-tetrazahexacyclo[25.2.1.03,12.05,10.017,19.019,21]triaconta-3,5(10),6,8,11-pentaene-28-carboxamide (CID 162571838) is (1R,21R,25S,28S,29S)-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-7-methoxy-29-methyl-25-(1-methylcyclopentyl)-23,26-dioxo-2,22-dioxa-4,11,24,27-tetrazahexacyclo[25.2.1.03,12.05,10.017,19.019,21]triaconta-3,5(10),6,8,11-pentaene-28-carboxamide.

What is the SMILES notation for (1R,21R,25S,28S,29S)-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-7-methoxy-29-methyl-25-(1-methylcyclopentyl)-23,26-dioxo-2,22-dioxa-4,11,24,27-tetrazahexacyclo[25.2.1.03,12.05,10.017,19.019,21]triaconta-3,5(10),6,8,11-pentaene-28-carboxamide?

The canonical SMILES for (1R,21R,25S,28S,29S)-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-7-methoxy-29-methyl-25-(1-methylcyclopentyl)-23,26-dioxo-2,22-dioxa-4,11,24,27-tetrazahexacyclo[25.2.1.03,12.05,10.017,19.019,21]triaconta-3,5(10),6,8,11-pentaene-28-carboxamide is COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C2(C)CCCC2)NC(=O)O[C@@H]2CC24CC4CCCC3)[C@H](C(=O)N[C@]2(C(=O)NS(=O)(=O)C3(C)CC3)C[C@H]2C(F)F)[C@@H]1C.

What is the InChIKey of (1R,21R,25S,28S,29S)-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-7-methoxy-29-methyl-25-(1-methylcyclopentyl)-23,26-dioxo-2,22-dioxa-4,11,24,27-tetrazahexacyclo[25.2.1.03,12.05,10.017,19.019,21]triaconta-3,5(10),6,8,11-pentaene-28-carboxamide?

The InChIKey is UIPUNZXVPZNXBV-IHVOWTOCSA-N. The full InChI is InChI=1S/C42H54F2N6O9S/c1-22-29-21-50(31(22)34(51)48-42(19-25(42)33(43)44)37(53)49-60(55,56)40(3)15-16-40)36(52)32(39(2)13-7-8-14-39)47-38(54)59-30-20-41(30)18-23(41)9-5-6-10-27-35(58-29)46-28-17-24(57-4)11-12-26(28)45-27/h11-12,17,22-23,25,29-33H,5-10,13-16,18-21H2,1-4H3,(H,47,54)(H,48,51)(H,49,53)/t22-,23?,25+,29+,30-,31+,32-,41?,42-/m1/s1.

What are the key properties of (1R,21R,25S,28S,29S)-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-7-methoxy-29-methyl-25-(1-methylcyclopentyl)-23,26-dioxo-2,22-dioxa-4,11,24,27-tetrazahexacyclo[25.2.1.03,12.05,10.017,19.019,21]triaconta-3,5(10),6,8,11-pentaene-28-carboxamide?

(1R,21R,25S,28S,29S)-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-7-methoxy-29-methyl-25-(1-methylcyclopentyl)-23,26-dioxo-2,22-dioxa-4,11,24,27-tetrazahexacyclo[25.2.1.03,12.05,10.017,19.019,21]triaconta-3,5(10),6,8,11-pentaene-28-carboxamide has a molecular weight of 856.99 g/mol, XLogP of 4.55, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,21R,25S,28S,29S)-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-7-methoxy-29-methyl-25-(1-methylcyclopentyl)-23,26-dioxo-2,22-dioxa-4,11,24,27-tetrazahexacyclo[25.2.1.03,12.05,10.017,19.019,21]triaconta-3,5(10),6,8,11-pentaene-28-carboxamide is sourced from PubChem (CID 162571838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).