24-cyclohexyl-N-[2,3-dimethyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]-11-[3-(4-methylpiperazin-1-yl)propoxy]-22,25-dioxo-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

C50H73N7O9S — CID 123827293

About 24-cyclohexyl-N-[2,3-dimethyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]-11-[3-(4-methylpiperazin-1-yl)propoxy]-22,25-dioxo-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

24-cyclohexyl-N-[2,3-dimethyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]-11-[3-(4-methylpiperazin-1-yl)propoxy]-22,25-dioxo-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 123827293) has the molecular formula C50H73N7O9S and a molecular weight of 948.24 g/mol. Its IUPAC name is 24-cyclohexyl-N-[2,3-dimethyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]-11-[3-(4-methylpiperazin-1-yl)propoxy]-22,25-dioxo-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: 24-cyclohexyl-N-[2,3-dimethyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]-11-[3-(4-methylpiperazin-1-yl)propoxy]-22,25-dioxo-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: 123827293
• Molecular Formula: C50H73N7O9S
• Molecular Weight: 948.24 g/mol
• Exact Mass: 947.52
• IUPAC Name: 24-cyclohexyl-N-[2,3-dimethyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]-11-[3-(4-methylpiperazin-1-yl)propoxy]-22,25-dioxo-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=CC(C)C(C)(NC(=O)C1CC2CN1C(=O)C(C1CCCCC1)NC(=O)OC1CC1CCCCCc1c(nc3ccccc3c1OCCCN1CCN(C)CC1)O2)C(=O)NS(=O)(=O)C1(C)CC1
• InChI: InChI=1S/C50H73N7O9S/c1-6-33(2)50(4,47(60)54-67(62,63)49(3)22-23-49)53-44(58)40-31-36-32-57(40)46(59)42(34-16-9-7-10-17-34)52-48(61)66-41-30-35(41)18-11-8-12-20-38-43(37-19-13-14-21-39(37)51-45(38)65-36)64-29-15-24-56-27-25-55(5)26-28-56/h6,13-14,19,21,33-36,40-42H,1,7-12,15-18,20,22-32H2,2-5H3,(H,52,61)(H,53,58)(H,54,60)
• InChIKey: LGKXJQSUMQPDAM-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 188.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	948.24
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 24-cyclohexyl-N-[2,3-dimethyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]-11-[3-(4-methylpiperazin-1-yl)propoxy]-22,25-dioxo-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 24-cyclohexyl-N-[2,3-dimethyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]-11-[3-(4-methylpiperazin-1-yl)propoxy]-22,25-dioxo-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 123827293) is 24-cyclohexyl-N-[2,3-dimethyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]-11-[3-(4-methylpiperazin-1-yl)propoxy]-22,25-dioxo-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 24-cyclohexyl-N-[2,3-dimethyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]-11-[3-(4-methylpiperazin-1-yl)propoxy]-22,25-dioxo-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 24-cyclohexyl-N-[2,3-dimethyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]-11-[3-(4-methylpiperazin-1-yl)propoxy]-22,25-dioxo-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=CC(C)C(C)(NC(=O)C1CC2CN1C(=O)C(C1CCCCC1)NC(=O)OC1CC1CCCCCc1c(nc3ccccc3c1OCCCN1CCN(C)CC1)O2)C(=O)NS(=O)(=O)C1(C)CC1.

What is the InChIKey of 24-cyclohexyl-N-[2,3-dimethyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]-11-[3-(4-methylpiperazin-1-yl)propoxy]-22,25-dioxo-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 LGKXJQSUMQPDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H73N7O9S/c1-6-33(2)50(4,47(60)54-67(62,63)49(3)22-23-49)53-44(58)40-31-36-32-57(40)46(59)42(34-16-9-7-10-17-34)52-48(61)66-41-30-35(41)18-11-8-12-20-38-43(37-19-13-14-21-39(37)51-45(38)65-36)64-29-15-24-56-27-25-55(5)26-28-56/h6,13-14,19,21,33-36,40-42H,1,7-12,15-18,20,22-32H2,2-5H3,(H,52,61)(H,53,58)(H,54,60).

What are the key properties of 24-cyclohexyl-N-[2,3-dimethyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]-11-[3-(4-methylpiperazin-1-yl)propoxy]-22,25-dioxo-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?

24-cyclohexyl-N-[2,3-dimethyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]-11-[3-(4-methylpiperazin-1-yl)propoxy]-22,25-dioxo-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 948.24 g/mol, XLogP of 5.47, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 24-cyclohexyl-N-[2,3-dimethyl-1-[(1-methylcyclopropyl)sulfonylamino]-1-oxopent-4-en-2-yl]-11-[3-(4-methylpiperazin-1-yl)propoxy]-22,25-dioxo-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 123827293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).