N-(1-methylcyclopropyl)sulfonyl-24,39,41-trioxo-4,23-dioxa-1,6,13,25,38-pentazaheptacyclo[24.14.1.13,40.05,14.07,12.020,22.034,37]dotetraconta-5,7,9,11,13,32,35-heptaene-37-carboxamide

C40H50N6O8S — CID 123836554

About N-(1-methylcyclopropyl)sulfonyl-24,39,41-trioxo-4,23-dioxa-1,6,13,25,38-pentazaheptacyclo[24.14.1.13,40.05,14.07,12.020,22.034,37]dotetraconta-5,7,9,11,13,32,35-heptaene-37-carboxamide

N-(1-methylcyclopropyl)sulfonyl-24,39,41-trioxo-4,23-dioxa-1,6,13,25,38-pentazaheptacyclo[24.14.1.13,40.05,14.07,12.020,22.034,37]dotetraconta-5,7,9,11,13,32,35-heptaene-37-carboxamide (PubChem CID 123836554) has the molecular formula C40H50N6O8S and a molecular weight of 774.94 g/mol. Its IUPAC name is N-(1-methylcyclopropyl)sulfonyl-24,39,41-trioxo-4,23-dioxa-1,6,13,25,38-pentazaheptacyclo[24.14.1.13,40.05,14.07,12.020,22.034,37]dotetraconta-5,7,9,11,13,32,35-heptaene-37-carboxamide.

Molecular Properties

• Compound Name: N-(1-methylcyclopropyl)sulfonyl-24,39,41-trioxo-4,23-dioxa-1,6,13,25,38-pentazaheptacyclo[24.14.1.13,40.05,14.07,12.020,22.034,37]dotetraconta-5,7,9,11,13,32,35-heptaene-37-carboxamide
• PubChem CID: 123836554
• Molecular Formula: C40H50N6O8S
• Molecular Weight: 774.94 g/mol
• Exact Mass: 774.34
• IUPAC Name: N-(1-methylcyclopropyl)sulfonyl-24,39,41-trioxo-4,23-dioxa-1,6,13,25,38-pentazaheptacyclo[24.14.1.13,40.05,14.07,12.020,22.034,37]dotetraconta-5,7,9,11,13,32,35-heptaene-37-carboxamide
• SMILES: CC1(S(=O)(=O)NC(=O)C23C=CC2C=CCCCCCC2NC(=O)OC4CC4CCCCCc4nc5ccccc5nc4OC4CC(C(=O)N3)N(C4)C2=O)CC1
• InChI: InChI=1S/C40H50N6O8S/c1-39(20-21-39)55(51,52)45-37(49)40-19-18-26(40)13-7-3-2-4-8-17-31-36(48)46-24-27(23-32(46)34(47)44-40)53-35-30(41-28-14-10-11-15-29(28)42-35)16-9-5-6-12-25-22-33(25)54-38(50)43-31/h7,10-11,13-15,18-19,25-27,31-33H,2-6,8-9,12,16-17,20-24H2,1H3,(H,43,50)(H,44,47)(H,45,49)
• InChIKey: NVGLNPUEOGGPII-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 185.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	774.94
LogP ≤ 5	4.14
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-(1-methylcyclopropyl)sulfonyl-24,39,41-trioxo-4,23-dioxa-1,6,13,25,38-pentazaheptacyclo[24.14.1.13,40.05,14.07,12.020,22.034,37]dotetraconta-5,7,9,11,13,32,35-heptaene-37-carboxamide?

The IUPAC name of N-(1-methylcyclopropyl)sulfonyl-24,39,41-trioxo-4,23-dioxa-1,6,13,25,38-pentazaheptacyclo[24.14.1.13,40.05,14.07,12.020,22.034,37]dotetraconta-5,7,9,11,13,32,35-heptaene-37-carboxamide (CID 123836554) is N-(1-methylcyclopropyl)sulfonyl-24,39,41-trioxo-4,23-dioxa-1,6,13,25,38-pentazaheptacyclo[24.14.1.13,40.05,14.07,12.020,22.034,37]dotetraconta-5,7,9,11,13,32,35-heptaene-37-carboxamide.

What is the SMILES notation for N-(1-methylcyclopropyl)sulfonyl-24,39,41-trioxo-4,23-dioxa-1,6,13,25,38-pentazaheptacyclo[24.14.1.13,40.05,14.07,12.020,22.034,37]dotetraconta-5,7,9,11,13,32,35-heptaene-37-carboxamide?

The canonical SMILES for N-(1-methylcyclopropyl)sulfonyl-24,39,41-trioxo-4,23-dioxa-1,6,13,25,38-pentazaheptacyclo[24.14.1.13,40.05,14.07,12.020,22.034,37]dotetraconta-5,7,9,11,13,32,35-heptaene-37-carboxamide is CC1(S(=O)(=O)NC(=O)C23C=CC2C=CCCCCCC2NC(=O)OC4CC4CCCCCc4nc5ccccc5nc4OC4CC(C(=O)N3)N(C4)C2=O)CC1.

What is the InChIKey of N-(1-methylcyclopropyl)sulfonyl-24,39,41-trioxo-4,23-dioxa-1,6,13,25,38-pentazaheptacyclo[24.14.1.13,40.05,14.07,12.020,22.034,37]dotetraconta-5,7,9,11,13,32,35-heptaene-37-carboxamide?

The InChIKey is NVGLNPUEOGGPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N6O8S/c1-39(20-21-39)55(51,52)45-37(49)40-19-18-26(40)13-7-3-2-4-8-17-31-36(48)46-24-27(23-32(46)34(47)44-40)53-35-30(41-28-14-10-11-15-29(28)42-35)16-9-5-6-12-25-22-33(25)54-38(50)43-31/h7,10-11,13-15,18-19,25-27,31-33H,2-6,8-9,12,16-17,20-24H2,1H3,(H,43,50)(H,44,47)(H,45,49).

What are the key properties of N-(1-methylcyclopropyl)sulfonyl-24,39,41-trioxo-4,23-dioxa-1,6,13,25,38-pentazaheptacyclo[24.14.1.13,40.05,14.07,12.020,22.034,37]dotetraconta-5,7,9,11,13,32,35-heptaene-37-carboxamide?

N-(1-methylcyclopropyl)sulfonyl-24,39,41-trioxo-4,23-dioxa-1,6,13,25,38-pentazaheptacyclo[24.14.1.13,40.05,14.07,12.020,22.034,37]dotetraconta-5,7,9,11,13,32,35-heptaene-37-carboxamide has a molecular weight of 774.94 g/mol, XLogP of 4.14, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-methylcyclopropyl)sulfonyl-24,39,41-trioxo-4,23-dioxa-1,6,13,25,38-pentazaheptacyclo[24.14.1.13,40.05,14.07,12.020,22.034,37]dotetraconta-5,7,9,11,13,32,35-heptaene-37-carboxamide is sourced from PubChem (CID 123836554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).