(2S)-3-[4-(carboxymethoxy)phenyl]-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoic acid;1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxylic acid;[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]azanium

C57H61N6O12+ — CID 91434202

IUPAC(2S)-3-[4-(carboxymethoxy)phenyl]-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoic acid;1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxylic acid;[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]azanium
SMILESCC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1.O=C(O)COc1ccc(C[C@H](NC(=O)c2ccc3c(c2)nc(-c2ccoc2)n3C2CCCCC2)C(=O)O)cc1.O=C(O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1
InChIInChI=1S/C29H29N3O7.C18H18N2O3.C10H13NO2/c33-26(34)17-39-22-9-6-18(7-10-22)14-24(29(36)37)31-28(35)19-8-11-25-23(15-19)30-27(20-12-13-38-16-20)32(25)21-4-2-1-3-5-21;21-18(22)12-6-7-16-15(10-12)19-17(13-8-9-23-11-13)20(16)14-4-2-1-3-5-14;1-7(12)10(11)6-8-2-4-9(13)5-3-8/h6-13,15-16,21,24H,1-5,14,17H2,(H,31,35)(H,33,34)(H,36,37);6-11,14H,1-5H2,(H,21,22);2-5,10,13H,6,11H2,1H3/p+1/t24-;;10-/m0.0/s1
InChIKeyPAVDZSPCJCFBRO-IZHWBFFQSA-O
MW1022.14 g/mol
LogP9.32
Rot. Bonds16

About (2S)-3-[4-(carboxymethoxy)phenyl]-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoic acid;1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxylic acid;[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]azanium

(2S)-3-[4-(carboxymethoxy)phenyl]-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoic acid;1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxylic acid;[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]azanium (PubChem CID 91434202) has the molecular formula C57H61N6O12+ and a molecular weight of 1022.14 g/mol. Its IUPAC name is (2S)-3-[4-(carboxymethoxy)phenyl]-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoic acid;1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxylic acid;[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]azanium.

Molecular Properties

Compound Name(2S)-3-[4-(carboxymethoxy)phenyl]-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoic acid;1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxylic acid;[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]azanium
PubChem CID91434202
Molecular FormulaC57H61N6O12+
Molecular Weight1022.14 g/mol
Exact Mass1021.43
IUPAC Name(2S)-3-[4-(carboxymethoxy)phenyl]-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoic acid;1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxylic acid;[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]azanium
SMILESCC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1.O=C(O)COc1ccc(C[C@H](NC(=O)c2ccc3c(c2)nc(-c2ccoc2)n3C2CCCCC2)C(=O)O)cc1.O=C(O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1
InChIInChI=1S/C29H29N3O7.C18H18N2O3.C10H13NO2/c33-26(34)17-39-22-9-6-18(7-10-22)14-24(29(36)37)31-28(35)19-8-11-25-23(15-19)30-27(20-12-13-38-16-20)32(25)21-4-2-1-3-5-21;21-18(22)12-6-7-16-15(10-12)19-17(13-8-9-23-11-13)20(16)14-4-2-1-3-5-14;1-7(12)10(11)6-8-2-4-9(13)5-3-8/h6-13,15-16,21,24H,1-5,14,17H2,(H,31,35)(H,33,34)(H,36,37);6-11,14H,1-5H2,(H,21,22);2-5,10,13H,6,11H2,1H3/p+1/t24-;;10-/m0.0/s1
InChIKeyPAVDZSPCJCFBRO-IZHWBFFQSA-O
XLogP9.32
TPSA277.09 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001022.14
LogP ≤ 59.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze (2S)-3-[4-(carboxymethoxy)phenyl]-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoic acid;1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxylic acid;[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(carboxymethoxy)phenyl]-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoic acid;1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxylic acid;[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]azanium?
The IUPAC name of (2S)-3-[4-(carboxymethoxy)phenyl]-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoic acid;1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxylic acid;[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]azanium (CID 91434202) is (2S)-3-[4-(carboxymethoxy)phenyl]-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoic acid;1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxylic acid;[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]azanium.
What is the SMILES notation for (2S)-3-[4-(carboxymethoxy)phenyl]-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoic acid;1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxylic acid;[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]azanium?
The canonical SMILES for (2S)-3-[4-(carboxymethoxy)phenyl]-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoic acid;1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxylic acid;[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]azanium is CC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1.O=C(O)COc1ccc(C[C@H](NC(=O)c2ccc3c(c2)nc(-c2ccoc2)n3C2CCCCC2)C(=O)O)cc1.O=C(O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1.
What is the InChIKey of (2S)-3-[4-(carboxymethoxy)phenyl]-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoic acid;1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxylic acid;[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]azanium?
The InChIKey is PAVDZSPCJCFBRO-IZHWBFFQSA-O. The full InChI is InChI=1S/C29H29N3O7.C18H18N2O3.C10H13NO2/c33-26(34)17-39-22-9-6-18(7-10-22)14-24(29(36)37)31-28(35)19-8-11-25-23(15-19)30-27(20-12-13-38-16-20)32(25)21-4-2-1-3-5-21;21-18(22)12-6-7-16-15(10-12)19-17(13-8-9-23-11-13)20(16)14-4-2-1-3-5-14;1-7(12)10(11)6-8-2-4-9(13)5-3-8/h6-13,15-16,21,24H,1-5,14,17H2,(H,31,35)(H,33,34)(H,36,37);6-11,14H,1-5H2,(H,21,22);2-5,10,13H,6,11H2,1H3/p+1/t24-;;10-/m0.0/s1.
What are the key properties of (2S)-3-[4-(carboxymethoxy)phenyl]-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoic acid;1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxylic acid;[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]azanium?
(2S)-3-[4-(carboxymethoxy)phenyl]-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoic acid;1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxylic acid;[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]azanium has a molecular weight of 1022.14 g/mol, XLogP of 9.32, 16 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(carboxymethoxy)phenyl]-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoic acid;1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxylic acid;[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]azanium is sourced from PubChem (CID 91434202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).