N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-22,25-dioxo-11-pyridin-4-yl-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide

C40H46N6O8S — CID 123202053

About N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-22,25-dioxo-11-pyridin-4-yl-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide

N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-22,25-dioxo-11-pyridin-4-yl-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide (PubChem CID 123202053) has the molecular formula C40H46N6O8S and a molecular weight of 770.91 g/mol. Its IUPAC name is N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-22,25-dioxo-11-pyridin-4-yl-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide.

Molecular Properties

• Compound Name: N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-22,25-dioxo-11-pyridin-4-yl-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide
• PubChem CID: 123202053
• Molecular Formula: C40H46N6O8S
• Molecular Weight: 770.91 g/mol
• Exact Mass: 770.31
• IUPAC Name: N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-22,25-dioxo-11-pyridin-4-yl-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide
• SMILES: C=CC1CC1(NC(=O)C1CC2CN1C(=O)CNC(=O)OC1CC1CCCCCc1c(nc3ccccc3c1-c1ccncc1)O2)C(=O)NS(=O)(=O)C1(C)CC1
• InChI: InChI=1S/C40H46N6O8S/c1-3-26-21-40(26,37(49)45-55(51,52)39(2)15-16-39)44-35(48)31-20-27-23-46(31)33(47)22-42-38(50)54-32-19-25(32)9-5-4-6-11-29-34(24-13-17-41-18-14-24)28-10-7-8-12-30(28)43-36(29)53-27/h3,7-8,10,12-14,17-18,25-27,31-32H,1,4-6,9,11,15-16,19-23H2,2H3,(H,42,50)(H,44,48)(H,45,49)
• InChIKey: MSNRWHAFJDCKCL-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 185.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	770.91
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-22,25-dioxo-11-pyridin-4-yl-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide?

The IUPAC name of N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-22,25-dioxo-11-pyridin-4-yl-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide (CID 123202053) is N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-22,25-dioxo-11-pyridin-4-yl-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide.

What is the SMILES notation for N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-22,25-dioxo-11-pyridin-4-yl-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide?

The canonical SMILES for N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-22,25-dioxo-11-pyridin-4-yl-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide is C=CC1CC1(NC(=O)C1CC2CN1C(=O)CNC(=O)OC1CC1CCCCCc1c(nc3ccccc3c1-c1ccncc1)O2)C(=O)NS(=O)(=O)C1(C)CC1.

What is the InChIKey of N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-22,25-dioxo-11-pyridin-4-yl-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide?

The InChIKey is MSNRWHAFJDCKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N6O8S/c1-3-26-21-40(26,37(49)45-55(51,52)39(2)15-16-39)44-35(48)31-20-27-23-46(31)33(47)22-42-38(50)54-32-19-25(32)9-5-4-6-11-29-34(24-13-17-41-18-14-24)28-10-7-8-12-30(28)43-36(29)53-27/h3,7-8,10,12-14,17-18,25-27,31-32H,1,4-6,9,11,15-16,19-23H2,2H3,(H,42,50)(H,44,48)(H,45,49).

What are the key properties of N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-22,25-dioxo-11-pyridin-4-yl-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide?

N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-22,25-dioxo-11-pyridin-4-yl-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide has a molecular weight of 770.91 g/mol, XLogP of 3.94, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-22,25-dioxo-11-pyridin-4-yl-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carboxamide is sourced from PubChem (CID 123202053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).