2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid

C21H22N5O7P — CID 500973

IUPAC2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid
SMILESCOc1ccc2nc(Cc3nc4ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc4n3C)[nH]c2c1
InChIInChI=1S/C21H22N5O7P/c1-26-17-7-11(20(27)25-16(21(28)29)10-34(30,31)32)3-5-14(17)24-19(26)9-18-22-13-6-4-12(33-2)8-15(13)23-18/h3-8,16H,9-10H2,1-2H3,(H,22,23)(H,25,27)(H,28,29)(H2,30,31,32)
InChIKeyWBKABXYVMIMBTM-UHFFFAOYSA-N
MW487.41 g/mol
LogP1.41
Rot. Bonds8

About 2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid

2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid (PubChem CID 500973) has the molecular formula C21H22N5O7P and a molecular weight of 487.41 g/mol. Its IUPAC name is 2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid.

Molecular Properties

Compound Name2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid
PubChem CID500973
Molecular FormulaC21H22N5O7P
Molecular Weight487.41 g/mol
Exact Mass487.13
IUPAC Name2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid
SMILESCOc1ccc2nc(Cc3nc4ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc4n3C)[nH]c2c1
InChIInChI=1S/C21H22N5O7P/c1-26-17-7-11(20(27)25-16(21(28)29)10-34(30,31)32)3-5-14(17)24-19(26)9-18-22-13-6-4-12(33-2)8-15(13)23-18/h3-8,16H,9-10H2,1-2H3,(H,22,23)(H,25,27)(H,28,29)(H2,30,31,32)
InChIKeyWBKABXYVMIMBTM-UHFFFAOYSA-N
XLogP1.41
TPSA179.66 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.41
LogP ≤ 51.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[(6-carbamoyl-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid
CID 489235
(2S)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-2-methyl-1H-indol-3-yl)propanoic acid
CID 491142
2-[[2-[(4-methoxy-1H-benzimidazol-2-yl)methyl]-3-methyl-benzimidazole-5-carbonyl]amino]-3-phosphono-propanoic acid
CID 500974
2-[[2-[(5-carbamoyl-1H-benzimidazol-2-yl)methyl]-3-methyl-benzimidazole-5-carbonyl]amino]-4-phosphono-butanoic acid
CID 489236
2-[[2-[(5-carbamoyl-1H-benzimidazol-2-yl)methyl]-3-methyl-benzimidazole-5-carbonyl]amino]-5-phosphono-pentanoic acid
CID 489237
2-[[2-[(5-carbamoyl-1H-benzimidazol-2-yl)methyl]-3-methyl-benzimidazole-5-carbonyl]amino]-7-phosphono-heptanoic acid
CID 489238
2-[[2-[(5-carbamoyl-1H-benzimidazol-2-yl)methyl]-3-methyl-benzimidazole-5-carbonyl]amino]-3-[4-(carboxymethyloxy)phenyl]propanoic acid
CID 489251
2-[[3-methyl-2-[(5-methyl-1H-benzimidazol-2-yl)methyl]benzimidazole-5-carbonyl]amino]-3-phosphono-propanoic acid
CID 500970
N-({2-[(5-Hydroxy-1H-benzimidazol-2-yl)methyl]-1-methyl-1H-benzimidazol-6-yl}carbonyl)-3-phosphonoalanine
CID 500972
N-{[2-(1H-Benzimidazol-2-ylmethyl)-1-methyl-1H-benzimidazol-6-yl]carbonyl}-3-phosphonoalanine
CID 500986
4-[2-[[1-Cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoylamino]benzoic acid
CID 3012674
2-[(2S)-7-[5H-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl(methyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 44337770

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid?
The IUPAC name of 2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid (CID 500973) is 2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid.
What is the SMILES notation for 2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid?
The canonical SMILES for 2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid is COc1ccc2nc(Cc3nc4ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc4n3C)[nH]c2c1.
What is the InChIKey of 2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid?
The InChIKey is WBKABXYVMIMBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N5O7P/c1-26-17-7-11(20(27)25-16(21(28)29)10-34(30,31)32)3-5-14(17)24-19(26)9-18-22-13-6-4-12(33-2)8-15(13)23-18/h3-8,16H,9-10H2,1-2H3,(H,22,23)(H,25,27)(H,28,29)(H2,30,31,32).
What are the key properties of 2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid?
2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid has a molecular weight of 487.41 g/mol, XLogP of 1.41, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid is sourced from PubChem (CID 500973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).