2-[1-[[3-cyclohexyl-17-(2,4-dimethyl-1,3-thiazol-5-yl)-13-[2-(1-ethylpiperidin-3-yl)ethyl]-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carbonyl]amino]cyclopentyl]-3H-benzimidazole-5-carboxylic acid

C52H60N8O3S — CID 59664830

About 2-[1-[[3-cyclohexyl-17-(2,4-dimethyl-1,3-thiazol-5-yl)-13-[2-(1-ethylpiperidin-3-yl)ethyl]-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carbonyl]amino]cyclopentyl]-3H-benzimidazole-5-carboxylic acid

2-[1-[[3-cyclohexyl-17-(2,4-dimethyl-1,3-thiazol-5-yl)-13-[2-(1-ethylpiperidin-3-yl)ethyl]-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carbonyl]amino]cyclopentyl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 59664830) has the molecular formula C52H60N8O3S and a molecular weight of 877.17 g/mol. Its IUPAC name is 2-[1-[[3-cyclohexyl-17-(2,4-dimethyl-1,3-thiazol-5-yl)-13-[2-(1-ethylpiperidin-3-yl)ethyl]-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carbonyl]amino]cyclopentyl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[1-[[3-cyclohexyl-17-(2,4-dimethyl-1,3-thiazol-5-yl)-13-[2-(1-ethylpiperidin-3-yl)ethyl]-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carbonyl]amino]cyclopentyl]-3H-benzimidazole-5-carboxylic acid
• PubChem CID: 59664830
• Molecular Formula: C52H60N8O3S
• Molecular Weight: 877.17 g/mol
• Exact Mass: 876.45
• IUPAC Name: 2-[1-[[3-cyclohexyl-17-(2,4-dimethyl-1,3-thiazol-5-yl)-13-[2-(1-ethylpiperidin-3-yl)ethyl]-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carbonyl]amino]cyclopentyl]-3H-benzimidazole-5-carboxylic acid
• SMILES: CCN1CCCC(CCN2CCn3c(c(C4CCCCC4)c4ccc(C(=O)NC5(c6nc7ccc(C(=O)O)cc7[nH]6)CCCC5)cc43)-c3ccc4[nH]c(-c5sc(C)nc5C)cc4c32)C1
• InChI: InChI=1S/C52H60N8O3S/c1-4-58-23-10-11-33(30-58)20-24-59-25-26-60-44-28-35(49(61)57-52(21-8-9-22-52)51-55-41-18-15-36(50(62)63)27-42(41)56-51)14-16-37(44)45(34-12-6-5-7-13-34)47(60)38-17-19-40-39(46(38)59)29-43(54-40)48-31(2)53-32(3)64-48/h14-19,27-29,33-34,54H,4-13,20-26,30H2,1-3H3,(H,55,56)(H,57,61)(H,62,63)
• InChIKey: LOCXSKUXYCRYDD-UHFFFAOYSA-N
• XLogP: 11.29
• TPSA: 135.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.17
LogP ≤ 5	11.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-cyclohexyl-17-(2,4-dimethyl-1,3-thiazol-5-yl)-13-[2-(1-ethylpiperidin-3-yl)ethyl]-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carbonyl]amino]cyclopentyl]-3H-benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[1-[[3-cyclohexyl-17-(2,4-dimethyl-1,3-thiazol-5-yl)-13-[2-(1-ethylpiperidin-3-yl)ethyl]-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carbonyl]amino]cyclopentyl]-3H-benzimidazole-5-carboxylic acid (CID 59664830) is 2-[1-[[3-cyclohexyl-17-(2,4-dimethyl-1,3-thiazol-5-yl)-13-[2-(1-ethylpiperidin-3-yl)ethyl]-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carbonyl]amino]cyclopentyl]-3H-benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[1-[[3-cyclohexyl-17-(2,4-dimethyl-1,3-thiazol-5-yl)-13-[2-(1-ethylpiperidin-3-yl)ethyl]-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carbonyl]amino]cyclopentyl]-3H-benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[1-[[3-cyclohexyl-17-(2,4-dimethyl-1,3-thiazol-5-yl)-13-[2-(1-ethylpiperidin-3-yl)ethyl]-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carbonyl]amino]cyclopentyl]-3H-benzimidazole-5-carboxylic acid is CCN1CCCC(CCN2CCn3c(c(C4CCCCC4)c4ccc(C(=O)NC5(c6nc7ccc(C(=O)O)cc7[nH]6)CCCC5)cc43)-c3ccc4[nH]c(-c5sc(C)nc5C)cc4c32)C1.

What is the InChIKey of 2-[1-[[3-cyclohexyl-17-(2,4-dimethyl-1,3-thiazol-5-yl)-13-[2-(1-ethylpiperidin-3-yl)ethyl]-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carbonyl]amino]cyclopentyl]-3H-benzimidazole-5-carboxylic acid?

The InChIKey is LOCXSKUXYCRYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H60N8O3S/c1-4-58-23-10-11-33(30-58)20-24-59-25-26-60-44-28-35(49(61)57-52(21-8-9-22-52)51-55-41-18-15-36(50(62)63)27-42(41)56-51)14-16-37(44)45(34-12-6-5-7-13-34)47(60)38-17-19-40-39(46(38)59)29-43(54-40)48-31(2)53-32(3)64-48/h14-19,27-29,33-34,54H,4-13,20-26,30H2,1-3H3,(H,55,56)(H,57,61)(H,62,63).

What are the key properties of 2-[1-[[3-cyclohexyl-17-(2,4-dimethyl-1,3-thiazol-5-yl)-13-[2-(1-ethylpiperidin-3-yl)ethyl]-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carbonyl]amino]cyclopentyl]-3H-benzimidazole-5-carboxylic acid?

2-[1-[[3-cyclohexyl-17-(2,4-dimethyl-1,3-thiazol-5-yl)-13-[2-(1-ethylpiperidin-3-yl)ethyl]-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carbonyl]amino]cyclopentyl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 877.17 g/mol, XLogP of 11.29, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[3-cyclohexyl-17-(2,4-dimethyl-1,3-thiazol-5-yl)-13-[2-(1-ethylpiperidin-3-yl)ethyl]-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carbonyl]amino]cyclopentyl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 59664830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).