2-[1-[[12-carbamoyl-3-cyclohexyl-17-(3-methylpyrazin-2-yl)-10,16,18-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

C44H43N9O4 — CID 59665002

About 2-[1-[[12-carbamoyl-3-cyclohexyl-17-(3-methylpyrazin-2-yl)-10,16,18-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-[[12-carbamoyl-3-cyclohexyl-17-(3-methylpyrazin-2-yl)-10,16,18-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 59665002) has the molecular formula C44H43N9O4 and a molecular weight of 761.89 g/mol. Its IUPAC name is 2-[1-[[12-carbamoyl-3-cyclohexyl-17-(3-methylpyrazin-2-yl)-10,16,18-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-[[12-carbamoyl-3-cyclohexyl-17-(3-methylpyrazin-2-yl)-10,16,18-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: 59665002
• Molecular Formula: C44H43N9O4
• Molecular Weight: 761.89 g/mol
• Exact Mass: 761.34
• IUPAC Name: 2-[1-[[12-carbamoyl-3-cyclohexyl-17-(3-methylpyrazin-2-yl)-10,16,18-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: Cc1nccnc1-c1nc2c3c(ccc2[nH]1)-c1c(C2CCCCC2)c2ccc(C(=O)NC4(c5nc6ccc(C(=O)O)cc6[nH]5)CCCC4)cc2n1CC(C(N)=O)C3
• InChI: InChI=1S/C44H43N9O4/c1-23-36(47-18-17-46-23)40-48-32-14-12-28-30(37(32)51-40)19-27(39(45)54)22-53-34-21-25(9-11-29(34)35(38(28)53)24-7-3-2-4-8-24)41(55)52-44(15-5-6-16-44)43-49-31-13-10-26(42(56)57)20-33(31)50-43/h9-14,17-18,20-21,24,27H,2-8,15-16,19,22H2,1H3,(H2,45,54)(H,48,51)(H,49,50)(H,52,55)(H,56,57)
• InChIKey: XWFHQSGSNBVJSZ-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 197.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.89
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[12-carbamoyl-3-cyclohexyl-17-(3-methylpyrazin-2-yl)-10,16,18-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-[[12-carbamoyl-3-cyclohexyl-17-(3-methylpyrazin-2-yl)-10,16,18-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 59665002) is 2-[1-[[12-carbamoyl-3-cyclohexyl-17-(3-methylpyrazin-2-yl)-10,16,18-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-[[12-carbamoyl-3-cyclohexyl-17-(3-methylpyrazin-2-yl)-10,16,18-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-[[12-carbamoyl-3-cyclohexyl-17-(3-methylpyrazin-2-yl)-10,16,18-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 Cc1nccnc1-c1nc2c3c(ccc2[nH]1)-c1c(C2CCCCC2)c2ccc(C(=O)NC4(c5nc6ccc(C(=O)O)cc6[nH]5)CCCC4)cc2n1CC(C(N)=O)C3.

What is the InChIKey of 2-[1-[[12-carbamoyl-3-cyclohexyl-17-(3-methylpyrazin-2-yl)-10,16,18-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 XWFHQSGSNBVJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43N9O4/c1-23-36(47-18-17-46-23)40-48-32-14-12-28-30(37(32)51-40)19-27(39(45)54)22-53-34-21-25(9-11-29(34)35(38(28)53)24-7-3-2-4-8-24)41(55)52-44(15-5-6-16-44)43-49-31-13-10-26(42(56)57)20-33(31)50-43/h9-14,17-18,20-21,24,27H,2-8,15-16,19,22H2,1H3,(H2,45,54)(H,48,51)(H,49,50)(H,52,55)(H,56,57).

What are the key properties of 2-[1-[[12-carbamoyl-3-cyclohexyl-17-(3-methylpyrazin-2-yl)-10,16,18-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-[[12-carbamoyl-3-cyclohexyl-17-(3-methylpyrazin-2-yl)-10,16,18-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 761.89 g/mol, XLogP of 7.43, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[12-carbamoyl-3-cyclohexyl-17-(3-methylpyrazin-2-yl)-10,16,18-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 59665002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).