24-tert-butyl-28-ethyl-7-methoxy-N-[2-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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

C40H56N6O9S — CID 123713252

About 24-tert-butyl-28-ethyl-7-methoxy-N-[2-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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

24-tert-butyl-28-ethyl-7-methoxy-N-[2-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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 123713252) has the molecular formula C40H56N6O9S and a molecular weight of 796.99 g/mol. Its IUPAC name is 24-tert-butyl-28-ethyl-7-methoxy-N-[2-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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: 24-tert-butyl-28-ethyl-7-methoxy-N-[2-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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: 123713252
• Molecular Formula: C40H56N6O9S
• Molecular Weight: 796.99 g/mol
• Exact Mass: 796.38
• IUPAC Name: 24-tert-butyl-28-ethyl-7-methoxy-N-[2-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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: CCC1C2CN(C(=O)C(C(C)(C)C)NC(=O)OC3CC3CCCCCc3nc4ccc(OC)cc4nc3O2)C1C(=O)NC1(C(=O)NS(=O)(=O)C2(C)CC2)CC1C
• InChI: InChI=1S/C40H56N6O9S/c1-8-25-30-21-46(31(25)33(47)44-40(20-22(40)2)36(49)45-56(51,52)39(6)16-17-39)35(48)32(38(3,4)5)43-37(50)55-29-18-23(29)12-10-9-11-13-27-34(54-30)42-28-19-24(53-7)14-15-26(28)41-27/h14-15,19,22-23,25,29-32H,8-13,16-18,20-21H2,1-7H3,(H,43,50)(H,44,47)(H,45,49)
• InChIKey: SLXLLQUEWIAJTR-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 195.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.99
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 24-tert-butyl-28-ethyl-7-methoxy-N-[2-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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 24-tert-butyl-28-ethyl-7-methoxy-N-[2-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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 123713252) is 24-tert-butyl-28-ethyl-7-methoxy-N-[2-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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 24-tert-butyl-28-ethyl-7-methoxy-N-[2-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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 24-tert-butyl-28-ethyl-7-methoxy-N-[2-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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 CCC1C2CN(C(=O)C(C(C)(C)C)NC(=O)OC3CC3CCCCCc3nc4ccc(OC)cc4nc3O2)C1C(=O)NC1(C(=O)NS(=O)(=O)C2(C)CC2)CC1C.

What is the InChIKey of 24-tert-butyl-28-ethyl-7-methoxy-N-[2-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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 SLXLLQUEWIAJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56N6O9S/c1-8-25-30-21-46(31(25)33(47)44-40(20-22(40)2)36(49)45-56(51,52)39(6)16-17-39)35(48)32(38(3,4)5)43-37(50)55-29-18-23(29)12-10-9-11-13-27-34(54-30)42-28-19-24(53-7)14-15-26(28)41-27/h14-15,19,22-23,25,29-32H,8-13,16-18,20-21H2,1-7H3,(H,43,50)(H,44,47)(H,45,49).

What are the key properties of 24-tert-butyl-28-ethyl-7-methoxy-N-[2-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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?

24-tert-butyl-28-ethyl-7-methoxy-N-[2-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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 796.99 g/mol, XLogP of 4.16, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 24-tert-butyl-28-ethyl-7-methoxy-N-[2-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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 123713252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).