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

C21H22N5O6P — CID 500970

IUPAC2-[[3-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)methyl]benzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid
SMILESCc1ccc2nc(Cc3nc4ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc4n3C)[nH]c2c1
InChIInChI=1S/C21H22N5O6P/c1-11-3-5-13-15(7-11)23-18(22-13)9-19-24-14-6-4-12(8-17(14)26(19)2)20(27)25-16(21(28)29)10-33(30,31)32/h3-8,16H,9-10H2,1-2H3,(H,22,23)(H,25,27)(H,28,29)(H2,30,31,32)
InChIKeyWOXDRIMKYIYZMA-UHFFFAOYSA-N
MW471.41 g/mol
LogP1.71
Rot. Bonds7

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

2-[[3-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)methyl]benzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid (PubChem CID 500970) has the molecular formula C21H22N5O6P and a molecular weight of 471.41 g/mol. Its IUPAC name is 2-[[3-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)methyl]benzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid.

Molecular Properties

Compound Name2-[[3-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)methyl]benzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid
PubChem CID500970
Molecular FormulaC21H22N5O6P
Molecular Weight471.41 g/mol
Exact Mass471.13
IUPAC Name2-[[3-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)methyl]benzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid
SMILESCc1ccc2nc(Cc3nc4ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc4n3C)[nH]c2c1
InChIInChI=1S/C21H22N5O6P/c1-11-3-5-13-15(7-11)23-18(22-13)9-19-24-14-6-4-12(8-17(14)26(19)2)20(27)25-16(21(28)29)10-33(30,31)32/h3-8,16H,9-10H2,1-2H3,(H,22,23)(H,25,27)(H,28,29)(H2,30,31,32)
InChIKeyWOXDRIMKYIYZMA-UHFFFAOYSA-N
XLogP1.71
TPSA170.43 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.41
LogP ≤ 51.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Tanogitran
CID 9826322
SB-223245
CID 9823503
3-[[2-[(4-Carbamimidoylanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-(6-methyl-2-pyridinyl)amino]propanoic acid
CID 134154240
3-(N-[2-[(4-carbamimidoyl-2-fluoroanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-2,4-difluoroanilino)propanoic acid
CID 137643149
2-[[2-[(6-carbamoyl-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid
CID 489235
2-[[3-methyl-2-[(4,6,7-trifluoro-1H-benzimidazol-2-yl)methyl]benzimidazole-5-carbonyl]amino]-3-phosphono-propanoic acid
CID 500968
{7-[(1H-Benzoimidazol-2-ylmethyl)-carbamoyl]-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-2-yl}-acetic acid
CID 9844289
{(S)-7-[(1H-Benzoimidazol-2-ylmethyl)-methyl-carbamoyl]-3-oxo-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-2-yl}-acetic acid
CID 9844290
3-({2-[(4-Carbamimidoyl-phenylamino)-methyl]-1-methyl-1H-benzoimidazole-5-carbonyl}-phenyl-amino)-propionic acid
CID 9890882
L-Alanine,3-(ethylphenylamino)-N-[[2-(4-pyridinyl)-1H-benzimidazol-6-yl]carbonyl]-
CID 9932374
{(S)-7-[(1H-Benzoimidazol-2-ylmethyl)-carbamoyl]-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-2-yl}-acetic acid
CID 10692763
({2-[2-(4-Carbamimidoyl-phenyl)-ethyl]-1-methyl-1H-benzoimidazole-5-carbonyl}-phenyl-amino)-acetic acid
CID 10928554

Frequently Asked Questions

What is the IUPAC name of 2-[[3-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)methyl]benzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid?
The IUPAC name of 2-[[3-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)methyl]benzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid (CID 500970) is 2-[[3-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)methyl]benzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid.
What is the SMILES notation for 2-[[3-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)methyl]benzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid?
The canonical SMILES for 2-[[3-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)methyl]benzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid is Cc1ccc2nc(Cc3nc4ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc4n3C)[nH]c2c1.
What is the InChIKey of 2-[[3-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)methyl]benzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid?
The InChIKey is WOXDRIMKYIYZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N5O6P/c1-11-3-5-13-15(7-11)23-18(22-13)9-19-24-14-6-4-12(8-17(14)26(19)2)20(27)25-16(21(28)29)10-33(30,31)32/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-[[3-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)methyl]benzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid?
2-[[3-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)methyl]benzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid has a molecular weight of 471.41 g/mol, XLogP of 1.71, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)methyl]benzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid is sourced from PubChem (CID 500970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).