trans-(1R,2R)-2-(difluoromethyl)-1-[2-[(1R,18R,20R,24S,27S,28S)-7-methoxy-28-methyl-24-(1-methylcyclopentyl)-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide

C43H56F2N4O9S — CID 148594183

About trans-(1R,2R)-2-(difluoromethyl)-1-[2-[(1R,18R,20R,24S,27S,28S)-7-methoxy-28-methyl-24-(1-methylcyclopentyl)-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide

trans-(1R,2R)-2-(difluoromethyl)-1-[2-[(1R,18R,20R,24S,27S,28S)-7-methoxy-28-methyl-24-(1-methylcyclopentyl)-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide (PubChem CID 148594183) has the molecular formula C43H56F2N4O9S and a molecular weight of 843.00 g/mol. Its IUPAC name is trans-(1R,2R)-2-(difluoromethyl)-1-[2-[(1R,18R,20R,24S,27S,28S)-7-methoxy-28-methyl-24-(1-methylcyclopentyl)-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2R)-2-(difluoromethyl)-1-[2-[(1R,18R,20R,24S,27S,28S)-7-methoxy-28-methyl-24-(1-methylcyclopentyl)-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
• PubChem CID: 148594183
• Molecular Formula: C43H56F2N4O9S
• Molecular Weight: 843.00 g/mol
• Exact Mass: 842.37
• IUPAC Name: trans-(1R,2R)-2-(difluoromethyl)-1-[2-[(1R,18R,20R,24S,27S,28S)-7-methoxy-28-methyl-24-(1-methylcyclopentyl)-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
• SMILES: COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C2(C)CCCC2)CC(=O)O[C@@H]2C[C@H]2CCCCC3)[C@H](C(=O)C[C@]2(C(=O)NS(=O)(=O)C3(C)CC3)C[C@H]2C(F)F)[C@@H]1C
• InChI: InChI=1S/C43H56F2N4O9S/c1-24-34-23-49(36(24)32(50)22-43(21-28(43)37(44)45)40(53)48-59(54,55)42(3)16-17-42)39(52)27(41(2)14-8-9-15-41)20-35(51)57-33-18-25(33)10-6-5-7-11-30-38(58-34)47-31-19-26(56-4)12-13-29(31)46-30/h12-13,19,24-25,27-28,33-34,36-37H,5-11,14-18,20-23H2,1-4H3,(H,48,53)/t24-,25-,27-,28+,33-,34+,36+,43-/m1/s1
• InChIKey: NBFXGWLMKZYHTJ-RGNBCSOOSA-N
• XLogP: 6.10
• TPSA: 171.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.00
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(difluoromethyl)-1-[2-[(1R,18R,20R,24S,27S,28S)-7-methoxy-28-methyl-24-(1-methylcyclopentyl)-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,2R)-2-(difluoromethyl)-1-[2-[(1R,18R,20R,24S,27S,28S)-7-methoxy-28-methyl-24-(1-methylcyclopentyl)-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide (CID 148594183) is trans-(1R,2R)-2-(difluoromethyl)-1-[2-[(1R,18R,20R,24S,27S,28S)-7-methoxy-28-methyl-24-(1-methylcyclopentyl)-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,2R)-2-(difluoromethyl)-1-[2-[(1R,18R,20R,24S,27S,28S)-7-methoxy-28-methyl-24-(1-methylcyclopentyl)-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,2R)-2-(difluoromethyl)-1-[2-[(1R,18R,20R,24S,27S,28S)-7-methoxy-28-methyl-24-(1-methylcyclopentyl)-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide is COc1ccc2nc3c(nc2c1)O[C@H]1CN(C(=O)[C@H](C2(C)CCCC2)CC(=O)O[C@@H]2C[C@H]2CCCCC3)[C@H](C(=O)C[C@]2(C(=O)NS(=O)(=O)C3(C)CC3)C[C@H]2C(F)F)[C@@H]1C.

What is the InChIKey of trans-(1R,2R)-2-(difluoromethyl)-1-[2-[(1R,18R,20R,24S,27S,28S)-7-methoxy-28-methyl-24-(1-methylcyclopentyl)-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?

The InChIKey is NBFXGWLMKZYHTJ-RGNBCSOOSA-N. The full InChI is InChI=1S/C43H56F2N4O9S/c1-24-34-23-49(36(24)32(50)22-43(21-28(43)37(44)45)40(53)48-59(54,55)42(3)16-17-42)39(52)27(41(2)14-8-9-15-41)20-35(51)57-33-18-25(33)10-6-5-7-11-30-38(58-34)47-31-19-26(56-4)12-13-29(31)46-30/h12-13,19,24-25,27-28,33-34,36-37H,5-11,14-18,20-23H2,1-4H3,(H,48,53)/t24-,25-,27-,28+,33-,34+,36+,43-/m1/s1.

What are the key properties of trans-(1R,2R)-2-(difluoromethyl)-1-[2-[(1R,18R,20R,24S,27S,28S)-7-methoxy-28-methyl-24-(1-methylcyclopentyl)-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?

trans-(1R,2R)-2-(difluoromethyl)-1-[2-[(1R,18R,20R,24S,27S,28S)-7-methoxy-28-methyl-24-(1-methylcyclopentyl)-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide has a molecular weight of 843.00 g/mol, XLogP of 6.10, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-2-(difluoromethyl)-1-[2-[(1R,18R,20R,24S,27S,28S)-7-methoxy-28-methyl-24-(1-methylcyclopentyl)-22,25-dioxo-2,21-dioxa-4,11,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaen-27-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide is sourced from PubChem (CID 148594183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).