2-[1-[[3-cyclohexyl-18-(4-methoxyphenyl)-10,19-diazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carbonyl]amino]cyclopentyl]-3H-benzimidazole-5-carboxylic acid

C47H45N5O4 — CID 59664899

IUPAC2-[1-[[3-cyclohexyl-18-(4-methoxyphenyl)-10,19-diazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carbonyl]amino]cyclopentyl]-3H-benzimidazole-5-carboxylic acid
SMILESCOc1ccc(-c2ccc3c4c(ccc3n2)-c2c(C3CCCCC3)c3ccc(C(=O)NC5(c6nc7ccc(C(=O)O)cc7[nH]6)CCCC5)cc3n2CCC4)cc1
InChIInChI=1S/C47H45N5O4/c1-56-32-15-11-28(12-16-32)37-21-18-34-33-10-7-25-52-41-27-30(13-17-36(41)42(29-8-3-2-4-9-29)43(52)35(33)19-22-38(34)48-37)44(53)51-47(23-5-6-24-47)46-49-39-20-14-31(45(54)55)26-40(39)50-46/h11-22,26-27,29H,2-10,23-25H2,1H3,(H,49,50)(H,51,53)(H,54,55)
InChIKeyHVYJZEXIHWBKTL-UHFFFAOYSA-N
MW743.91 g/mol
LogP10.30
Rot. Bonds7

About 2-[1-[[3-cyclohexyl-18-(4-methoxyphenyl)-10,19-diazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carbonyl]amino]cyclopentyl]-3H-benzimidazole-5-carboxylic acid

2-[1-[[3-cyclohexyl-18-(4-methoxyphenyl)-10,19-diazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carbonyl]amino]cyclopentyl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 59664899) has the molecular formula C47H45N5O4 and a molecular weight of 743.91 g/mol. Its IUPAC name is 2-[1-[[3-cyclohexyl-18-(4-methoxyphenyl)-10,19-diazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carbonyl]amino]cyclopentyl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[1-[[3-cyclohexyl-18-(4-methoxyphenyl)-10,19-diazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carbonyl]amino]cyclopentyl]-3H-benzimidazole-5-carboxylic acid
PubChem CID59664899
Molecular FormulaC47H45N5O4
Molecular Weight743.91 g/mol
Exact Mass743.35
IUPAC Name2-[1-[[3-cyclohexyl-18-(4-methoxyphenyl)-10,19-diazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carbonyl]amino]cyclopentyl]-3H-benzimidazole-5-carboxylic acid
SMILESCOc1ccc(-c2ccc3c4c(ccc3n2)-c2c(C3CCCCC3)c3ccc(C(=O)NC5(c6nc7ccc(C(=O)O)cc7[nH]6)CCCC5)cc3n2CCC4)cc1
InChIInChI=1S/C47H45N5O4/c1-56-32-15-11-28(12-16-32)37-21-18-34-33-10-7-25-52-41-27-30(13-17-36(41)42(29-8-3-2-4-9-29)43(52)35(33)19-22-38(34)48-37)44(53)51-47(23-5-6-24-47)46-49-39-20-14-31(45(54)55)26-40(39)50-46/h11-22,26-27,29H,2-10,23-25H2,1H3,(H,49,50)(H,51,53)(H,54,55)
InChIKeyHVYJZEXIHWBKTL-UHFFFAOYSA-N
XLogP10.30
TPSA122.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.91
LogP ≤ 510.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[1-[[3-cyclohexyl-18-(4-methoxyphenyl)-10,19-diazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carbonyl]amino]cyclopentyl]-3H-benzimidazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-cyclohexyl-18-(4-methoxyphenyl)-10,19-diazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carbonyl]amino]cyclopentyl]-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[1-[[3-cyclohexyl-18-(4-methoxyphenyl)-10,19-diazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carbonyl]amino]cyclopentyl]-3H-benzimidazole-5-carboxylic acid (CID 59664899) is 2-[1-[[3-cyclohexyl-18-(4-methoxyphenyl)-10,19-diazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carbonyl]amino]cyclopentyl]-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[1-[[3-cyclohexyl-18-(4-methoxyphenyl)-10,19-diazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carbonyl]amino]cyclopentyl]-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[1-[[3-cyclohexyl-18-(4-methoxyphenyl)-10,19-diazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carbonyl]amino]cyclopentyl]-3H-benzimidazole-5-carboxylic acid is COc1ccc(-c2ccc3c4c(ccc3n2)-c2c(C3CCCCC3)c3ccc(C(=O)NC5(c6nc7ccc(C(=O)O)cc7[nH]6)CCCC5)cc3n2CCC4)cc1.
What is the InChIKey of 2-[1-[[3-cyclohexyl-18-(4-methoxyphenyl)-10,19-diazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carbonyl]amino]cyclopentyl]-3H-benzimidazole-5-carboxylic acid?
The InChIKey is HVYJZEXIHWBKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H45N5O4/c1-56-32-15-11-28(12-16-32)37-21-18-34-33-10-7-25-52-41-27-30(13-17-36(41)42(29-8-3-2-4-9-29)43(52)35(33)19-22-38(34)48-37)44(53)51-47(23-5-6-24-47)46-49-39-20-14-31(45(54)55)26-40(39)50-46/h11-22,26-27,29H,2-10,23-25H2,1H3,(H,49,50)(H,51,53)(H,54,55).
What are the key properties of 2-[1-[[3-cyclohexyl-18-(4-methoxyphenyl)-10,19-diazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carbonyl]amino]cyclopentyl]-3H-benzimidazole-5-carboxylic acid?
2-[1-[[3-cyclohexyl-18-(4-methoxyphenyl)-10,19-diazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carbonyl]amino]cyclopentyl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 743.91 g/mol, XLogP of 10.30, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-cyclohexyl-18-(4-methoxyphenyl)-10,19-diazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carbonyl]amino]cyclopentyl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 59664899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).