(1R,18R,20R,24S,27S,28S)-24-cyclopentyl-N-[(1R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-28-ethyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide

C41H54F2N6O9S — CID 131996703

About (1R,18R,20R,24S,27S,28S)-24-cyclopentyl-N-[(1R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-28-ethyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide

(1R,18R,20R,24S,27S,28S)-24-cyclopentyl-N-[(1R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-28-ethyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide (PubChem CID 131996703) has the molecular formula C41H54F2N6O9S and a molecular weight of 844.98 g/mol. Its IUPAC name is (1R,18R,20R,24S,27S,28S)-24-cyclopentyl-N-[(1R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-28-ethyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide.

Molecular Properties

• Compound Name: (1R,18R,20R,24S,27S,28S)-24-cyclopentyl-N-[(1R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-28-ethyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide
• PubChem CID: 131996703
• Molecular Formula: C41H54F2N6O9S
• Molecular Weight: 844.98 g/mol
• Exact Mass: 844.36
• IUPAC Name: (1R,18R,20R,24S,27S,28S)-24-cyclopentyl-N-[(1R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-28-ethyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide
• SMILES: CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C3CCCC3)NC(=O)O[C@@H]3C[C@H]3CCCCCc3nc4ccc(OC)cc4nc3O2)[C@@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)CC1C(F)F
• InChI: InChI=1S/C41H54F2N6O9S/c1-4-25-31-21-49(33(25)35(50)47-41(20-26(41)34(42)43)38(52)48-59(54,55)40(2)16-17-40)37(51)32(22-10-8-9-11-22)46-39(53)58-30-18-23(30)12-6-5-7-13-28-36(57-31)45-29-19-24(56-3)14-15-27(29)44-28/h14-15,19,22-23,25-26,30-34H,4-13,16-18,20-21H2,1-3H3,(H,46,53)(H,47,50)(H,48,52)/t23-,25-,26?,30-,31+,32+,33+,41-/m1/s1
• InChIKey: HLPNNHJQDJBHGY-RHRNGVEUSA-N
• XLogP: 4.55
• TPSA: 195.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.98
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1R,18R,20R,24S,27S,28S)-24-cyclopentyl-N-[(1R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-28-ethyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide?

The IUPAC name of (1R,18R,20R,24S,27S,28S)-24-cyclopentyl-N-[(1R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-28-ethyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide (CID 131996703) is (1R,18R,20R,24S,27S,28S)-24-cyclopentyl-N-[(1R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-28-ethyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide.

What is the SMILES notation for (1R,18R,20R,24S,27S,28S)-24-cyclopentyl-N-[(1R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-28-ethyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide?

The canonical SMILES for (1R,18R,20R,24S,27S,28S)-24-cyclopentyl-N-[(1R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-28-ethyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide is CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C3CCCC3)NC(=O)O[C@@H]3C[C@H]3CCCCCc3nc4ccc(OC)cc4nc3O2)[C@@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)CC1C(F)F.

What is the InChIKey of (1R,18R,20R,24S,27S,28S)-24-cyclopentyl-N-[(1R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-28-ethyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide?

The InChIKey is HLPNNHJQDJBHGY-RHRNGVEUSA-N. The full InChI is InChI=1S/C41H54F2N6O9S/c1-4-25-31-21-49(33(25)35(50)47-41(20-26(41)34(42)43)38(52)48-59(54,55)40(2)16-17-40)37(51)32(22-10-8-9-11-22)46-39(53)58-30-18-23(30)12-6-5-7-13-28-36(57-31)45-29-19-24(56-3)14-15-27(29)44-28/h14-15,19,22-23,25-26,30-34H,4-13,16-18,20-21H2,1-3H3,(H,46,53)(H,47,50)(H,48,52)/t23-,25-,26?,30-,31+,32+,33+,41-/m1/s1.

What are the key properties of (1R,18R,20R,24S,27S,28S)-24-cyclopentyl-N-[(1R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-28-ethyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide?

(1R,18R,20R,24S,27S,28S)-24-cyclopentyl-N-[(1R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-28-ethyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide has a molecular weight of 844.98 g/mol, XLogP of 4.55, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,18R,20R,24S,27S,28S)-24-cyclopentyl-N-[(1R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-28-ethyl-7-methoxy-22,25-dioxo-2,21-dioxa-4,11,23,26-tetrazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5(10),6,8,11-pentaene-27-carboxamide is sourced from PubChem (CID 131996703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).