(1R,18R,20R,24S,27S,28S)-24-tert-butyl-N-[(1R,2R)-2-(3,3-difluoropropyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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

C42H56F4N6O9S — CID 129153996

About (1R,18R,20R,24S,27S,28S)-24-tert-butyl-N-[(1R,2R)-2-(3,3-difluoropropyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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,2R)-2-(3,3-difluoropropyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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 129153996) has the molecular formula C42H56F4N6O9S and a molecular weight of 897.00 g/mol. Its IUPAC name is (1R,18R,20R,24S,27S,28S)-24-tert-butyl-N-[(1R,2R)-2-(3,3-difluoropropyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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,2R)-2-(3,3-difluoropropyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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: 129153996
• Molecular Formula: C42H56F4N6O9S
• Molecular Weight: 897.00 g/mol
• Exact Mass: 896.38
• IUPAC Name: (1R,18R,20R,24S,27S,28S)-24-tert-butyl-N-[(1R,2R)-2-(3,3-difluoropropyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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: CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3C[C@H]3CCCCC(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1CCC(F)F
• InChI: InChI=1S/C42H56F4N6O9S/c1-7-25-29-21-52(31(25)34(53)50-41(20-23(41)11-14-30(43)44)37(55)51-62(57,58)40(5)16-17-40)36(54)33(39(2,3)4)49-38(56)61-28-18-22(28)10-8-9-15-42(45,46)32-35(60-29)48-27-19-24(59-6)12-13-26(27)47-32/h12-13,19,22-23,25,28-31,33H,7-11,14-18,20-21H2,1-6H3,(H,49,56)(H,50,53)(H,51,55)/t22-,23-,25-,28-,29+,31+,33-,41-/m1/s1
• InChIKey: NXHSUOLXWZBQSM-UUHMVAFDSA-N
• XLogP: 5.74
• TPSA: 195.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.00
LogP ≤ 5	5.74
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,2R)-2-(3,3-difluoropropyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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,2R)-2-(3,3-difluoropropyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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 129153996) is (1R,18R,20R,24S,27S,28S)-24-tert-butyl-N-[(1R,2R)-2-(3,3-difluoropropyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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,2R)-2-(3,3-difluoropropyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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,2R)-2-(3,3-difluoropropyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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 CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3C[C@H]3CCCCC(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1CCC(F)F.

What is the InChIKey of (1R,18R,20R,24S,27S,28S)-24-tert-butyl-N-[(1R,2R)-2-(3,3-difluoropropyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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 NXHSUOLXWZBQSM-UUHMVAFDSA-N. The full InChI is InChI=1S/C42H56F4N6O9S/c1-7-25-29-21-52(31(25)34(53)50-41(20-23(41)11-14-30(43)44)37(55)51-62(57,58)40(5)16-17-40)36(54)33(39(2,3)4)49-38(56)61-28-18-22(28)10-8-9-15-42(45,46)32-35(60-29)48-27-19-24(59-6)12-13-26(27)47-32/h12-13,19,22-23,25,28-31,33H,7-11,14-18,20-21H2,1-6H3,(H,49,56)(H,50,53)(H,51,55)/t22-,23-,25-,28-,29+,31+,33-,41-/m1/s1.

What are the key properties of (1R,18R,20R,24S,27S,28S)-24-tert-butyl-N-[(1R,2R)-2-(3,3-difluoropropyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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,2R)-2-(3,3-difluoropropyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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 897.00 g/mol, XLogP of 5.74, 10 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,2R)-2-(3,3-difluoropropyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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 129153996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).