(1R,18R,20R,24S,27S,28S)-24-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-28-ethyl-13,13-difluoro-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

C40H54F2N6O9S — CID 162565174

About (1R,18R,20R,24S,27S,28S)-24-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-28-ethyl-13,13-difluoro-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-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-28-ethyl-13,13-difluoro-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 162565174) has the molecular formula C40H54F2N6O9S and a molecular weight of 832.97 g/mol. Its IUPAC name is (1R,18R,20R,24S,27S,28S)-24-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-28-ethyl-13,13-difluoro-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-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-28-ethyl-13,13-difluoro-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: 162565174
• Molecular Formula: C40H54F2N6O9S
• Molecular Weight: 832.97 g/mol
• Exact Mass: 832.36
• IUPAC Name: (1R,18R,20R,24S,27S,28S)-24-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-28-ethyl-13,13-difluoro-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: CCC1C[C@]1(NC(=O)[C@@H]1[C@H](CC)[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCC(F)(F)c1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C40H54F2N6O9S/c1-7-22-19-39(22,36(51)47-58(53,54)24-13-14-24)46-33(49)30-25(8-2)29-20-48(30)35(50)32(38(3,4)5)45-37(52)57-28-17-21(28)11-9-10-16-40(41,42)31-34(56-29)44-27-18-23(55-6)12-15-26(27)43-31/h12,15,18,21-22,24-25,28-30,32H,7-11,13-14,16-17,19-20H2,1-6H3,(H,45,52)(H,46,49)(H,47,51)/t21-,22?,25-,28-,29+,30+,32-,39-/m1/s1
• InChIKey: JUOYCSOLSGFVNR-YOQAZSGFSA-N
• XLogP: 4.71
• TPSA: 195.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.97
LogP ≤ 5	4.71
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-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-28-ethyl-13,13-difluoro-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-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-28-ethyl-13,13-difluoro-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 162565174) is (1R,18R,20R,24S,27S,28S)-24-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-28-ethyl-13,13-difluoro-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-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-28-ethyl-13,13-difluoro-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-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-28-ethyl-13,13-difluoro-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 CCC1C[C@]1(NC(=O)[C@@H]1[C@H](CC)[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCC(F)(F)c1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (1R,18R,20R,24S,27S,28S)-24-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-28-ethyl-13,13-difluoro-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 JUOYCSOLSGFVNR-YOQAZSGFSA-N. The full InChI is InChI=1S/C40H54F2N6O9S/c1-7-22-19-39(22,36(51)47-58(53,54)24-13-14-24)46-33(49)30-25(8-2)29-20-48(30)35(50)32(38(3,4)5)45-37(52)57-28-17-21(28)11-9-10-16-40(41,42)31-34(56-29)44-27-18-23(55-6)12-15-26(27)43-31/h12,15,18,21-22,24-25,28-30,32H,7-11,13-14,16-17,19-20H2,1-6H3,(H,45,52)(H,46,49)(H,47,51)/t21-,22?,25-,28-,29+,30+,32-,39-/m1/s1.

What are the key properties of (1R,18R,20R,24S,27S,28S)-24-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-28-ethyl-13,13-difluoro-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-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-28-ethyl-13,13-difluoro-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 832.97 g/mol, XLogP of 4.71, 8 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-tert-butyl-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-28-ethyl-13,13-difluoro-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 162565174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).