potassium [(1R,2S)-1-[[(1R,18R,20R,24S,27S)-24-cyclohexyl-22,25-dioxo-11-(3-piperazin-1-ylpropoxy)-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]-(1-methylcyclopropyl)sulfonylazanide

C48H66KN7O9S — CID 140656041

About potassium [(1R,2S)-1-[[(1R,18R,20R,24S,27S)-24-cyclohexyl-22,25-dioxo-11-(3-piperazin-1-ylpropoxy)-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]-(1-methylcyclopropyl)sulfonylazanide

potassium [(1R,2S)-1-[[(1R,18R,20R,24S,27S)-24-cyclohexyl-22,25-dioxo-11-(3-piperazin-1-ylpropoxy)-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]-(1-methylcyclopropyl)sulfonylazanide (PubChem CID 140656041) has the molecular formula C48H66KN7O9S and a molecular weight of 956.26 g/mol. Its IUPAC name is potassium [(1R,2S)-1-[[(1R,18R,20R,24S,27S)-24-cyclohexyl-22,25-dioxo-11-(3-piperazin-1-ylpropoxy)-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]-(1-methylcyclopropyl)sulfonylazanide.

Molecular Properties

• Compound Name: potassium [(1R,2S)-1-[[(1R,18R,20R,24S,27S)-24-cyclohexyl-22,25-dioxo-11-(3-piperazin-1-ylpropoxy)-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]-(1-methylcyclopropyl)sulfonylazanide
• PubChem CID: 140656041
• Molecular Formula: C48H66KN7O9S
• Molecular Weight: 956.26 g/mol
• Exact Mass: 955.43
• IUPAC Name: potassium [(1R,2S)-1-[[(1R,18R,20R,24S,27S)-24-cyclohexyl-22,25-dioxo-11-(3-piperazin-1-ylpropoxy)-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]-(1-methylcyclopropyl)sulfonylazanide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OCCCN1CCNCC1)O2)C(=O)[N-]S(=O)(=O)C1(C)CC1.[K+]
• InChI: InChI=1S/C48H67N7O9S.K/c1-3-33-29-48(33,45(58)53-65(60,61)47(2)19-20-47)52-42(56)38-28-34-30-55(38)44(57)40(31-13-6-4-7-14-31)51-46(59)64-39-27-32(39)15-8-5-9-17-36-41(62-26-12-23-54-24-21-49-22-25-54)35-16-10-11-18-37(35)50-43(36)63-34;/h3,10-11,16,18,31-34,38-40,49H,1,4-9,12-15,17,19-30H2,2H3,(H3,51,52,53,56,58,59);/q;+1/p-1/t32-,33-,34-,38+,39-,40+,48-;/m1./s1
• InChIKey: PRTKWICSAWZWOT-BUSOSZJLSA-M
• XLogP: 2.28
• TPSA: 199.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	956.26
LogP ≤ 5	2.28
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 potassium [(1R,2S)-1-[[(1R,18R,20R,24S,27S)-24-cyclohexyl-22,25-dioxo-11-(3-piperazin-1-ylpropoxy)-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]-(1-methylcyclopropyl)sulfonylazanide?

The IUPAC name of potassium [(1R,2S)-1-[[(1R,18R,20R,24S,27S)-24-cyclohexyl-22,25-dioxo-11-(3-piperazin-1-ylpropoxy)-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]-(1-methylcyclopropyl)sulfonylazanide (CID 140656041) is potassium [(1R,2S)-1-[[(1R,18R,20R,24S,27S)-24-cyclohexyl-22,25-dioxo-11-(3-piperazin-1-ylpropoxy)-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]-(1-methylcyclopropyl)sulfonylazanide.

What is the SMILES notation for potassium [(1R,2S)-1-[[(1R,18R,20R,24S,27S)-24-cyclohexyl-22,25-dioxo-11-(3-piperazin-1-ylpropoxy)-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]-(1-methylcyclopropyl)sulfonylazanide?

The canonical SMILES for potassium [(1R,2S)-1-[[(1R,18R,20R,24S,27S)-24-cyclohexyl-22,25-dioxo-11-(3-piperazin-1-ylpropoxy)-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]-(1-methylcyclopropyl)sulfonylazanide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OCCCN1CCNCC1)O2)C(=O)[N-]S(=O)(=O)C1(C)CC1.[K+].

What is the InChIKey of potassium [(1R,2S)-1-[[(1R,18R,20R,24S,27S)-24-cyclohexyl-22,25-dioxo-11-(3-piperazin-1-ylpropoxy)-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]-(1-methylcyclopropyl)sulfonylazanide?

The InChIKey is PRTKWICSAWZWOT-BUSOSZJLSA-M. The full InChI is InChI=1S/C48H67N7O9S.K/c1-3-33-29-48(33,45(58)53-65(60,61)47(2)19-20-47)52-42(56)38-28-34-30-55(38)44(57)40(31-13-6-4-7-14-31)51-46(59)64-39-27-32(39)15-8-5-9-17-36-41(62-26-12-23-54-24-21-49-22-25-54)35-16-10-11-18-37(35)50-43(36)63-34;/h3,10-11,16,18,31-34,38-40,49H,1,4-9,12-15,17,19-30H2,2H3,(H3,51,52,53,56,58,59);/q;+1/p-1/t32-,33-,34-,38+,39-,40+,48-;/m1./s1.

What are the key properties of potassium [(1R,2S)-1-[[(1R,18R,20R,24S,27S)-24-cyclohexyl-22,25-dioxo-11-(3-piperazin-1-ylpropoxy)-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]-(1-methylcyclopropyl)sulfonylazanide?

potassium [(1R,2S)-1-[[(1R,18R,20R,24S,27S)-24-cyclohexyl-22,25-dioxo-11-(3-piperazin-1-ylpropoxy)-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]-(1-methylcyclopropyl)sulfonylazanide has a molecular weight of 956.26 g/mol, XLogP of 2.28, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for potassium [(1R,2S)-1-[[(1R,18R,20R,24S,27S)-24-cyclohexyl-22,25-dioxo-11-(3-piperazin-1-ylpropoxy)-2,21-dioxa-4,23,26-triazapentacyclo[24.2.1.03,12.05,10.018,20]nonacosa-3,5,7,9,11-pentaene-27-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]-(1-methylcyclopropyl)sulfonylazanide is sourced from PubChem (CID 140656041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).