[4-[(2-benzamido-5-carbamoyl-7-methoxybenzimidazol-1-yl)methyl]phenyl] diethyl phosphate

C27H29N4O7P — CID 170007519

IUPAC[4-[(2-benzamido-5-carbamoyl-7-methoxybenzimidazol-1-yl)methyl]phenyl] diethyl phosphate
SMILESCCOP(=O)(OCC)Oc1ccc(Cn2c(NC(=O)c3ccccc3)nc3cc(C(N)=O)cc(OC)c32)cc1
InChIInChI=1S/C27H29N4O7P/c1-4-36-39(34,37-5-2)38-21-13-11-18(12-14-21)17-31-24-22(15-20(25(28)32)16-23(24)35-3)29-27(31)30-26(33)19-9-7-6-8-10-19/h6-16H,4-5,17H2,1-3H3,(H2,28,32)(H,29,30,33)
InChIKeyOBKHJOLTVJNDAO-UHFFFAOYSA-N
MW552.52 g/mol
LogP5.00
Rot. Bonds12

About [4-[(2-benzamido-5-carbamoyl-7-methoxybenzimidazol-1-yl)methyl]phenyl] diethyl phosphate

[4-[(2-benzamido-5-carbamoyl-7-methoxybenzimidazol-1-yl)methyl]phenyl] diethyl phosphate (PubChem CID 170007519) has the molecular formula C27H29N4O7P and a molecular weight of 552.52 g/mol. Its IUPAC name is [4-[(2-benzamido-5-carbamoyl-7-methoxybenzimidazol-1-yl)methyl]phenyl] diethyl phosphate.

Molecular Properties

Compound Name[4-[(2-benzamido-5-carbamoyl-7-methoxybenzimidazol-1-yl)methyl]phenyl] diethyl phosphate
PubChem CID170007519
Molecular FormulaC27H29N4O7P
Molecular Weight552.52 g/mol
Exact Mass552.18
IUPAC Name[4-[(2-benzamido-5-carbamoyl-7-methoxybenzimidazol-1-yl)methyl]phenyl] diethyl phosphate
SMILESCCOP(=O)(OCC)Oc1ccc(Cn2c(NC(=O)c3ccccc3)nc3cc(C(N)=O)cc(OC)c32)cc1
InChIInChI=1S/C27H29N4O7P/c1-4-36-39(34,37-5-2)38-21-13-11-18(12-14-21)17-31-24-22(15-20(25(28)32)16-23(24)35-3)29-27(31)30-26(33)19-9-7-6-8-10-19/h6-16H,4-5,17H2,1-3H3,(H2,28,32)(H,29,30,33)
InChIKeyOBKHJOLTVJNDAO-UHFFFAOYSA-N
XLogP5.00
TPSA144.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.52
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[3-[5-carbamoyl-7-methoxy-2-(quinoline-2-carbonylamino)benzimidazol-1-yl]propyl]carbamate
CID 155561476
2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-[4-oxo-4-[(4-phenoxyphenyl)methylamino]butyl]benzimidazole-5-carboxamide
CID 175550862
1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-phenylmethoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
CID 175358559
1-[(E)-4-[5-carbamoyl-2-(furan-2-carbonylamino)-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(furan-2-carbonylamino)-7-hydroxybenzimidazole-5-carboxamide
CID 164587828
3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]propyl N-phenylcarbamate
CID 175550842
7-methoxy-1-propyl-2-(pyridin-2-ylamino)benzimidazole-5-carboxamide
CID 175349387
4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(4-methoxyphenyl)methoxy]benzimidazol-1-yl]but-2-enylcarbamic acid
CID 155146531
[4-[2-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]ethoxy]phenyl]phosphonous acid
CID 170008731
2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-prop-2-enylbenzimidazole-5-carboxamide
CID 131986640
N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-methoxy-2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-hydroxybenzimidazol-2-yl]-3-methyl-1,2-oxazole-5-carboxamide
CID 171430651
ethyl 5-benzamido-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidine-2-carboxylate
CID 102333626
[4-[[5-cyano-2-[(2-pyrazol-1-ylacetyl)amino]benzimidazol-1-yl]methyl]phenyl] diethyl phosphate
CID 170008030

Frequently Asked Questions

What is the IUPAC name of [4-[(2-benzamido-5-carbamoyl-7-methoxybenzimidazol-1-yl)methyl]phenyl] diethyl phosphate?
The IUPAC name of [4-[(2-benzamido-5-carbamoyl-7-methoxybenzimidazol-1-yl)methyl]phenyl] diethyl phosphate (CID 170007519) is [4-[(2-benzamido-5-carbamoyl-7-methoxybenzimidazol-1-yl)methyl]phenyl] diethyl phosphate.
What is the SMILES notation for [4-[(2-benzamido-5-carbamoyl-7-methoxybenzimidazol-1-yl)methyl]phenyl] diethyl phosphate?
The canonical SMILES for [4-[(2-benzamido-5-carbamoyl-7-methoxybenzimidazol-1-yl)methyl]phenyl] diethyl phosphate is CCOP(=O)(OCC)Oc1ccc(Cn2c(NC(=O)c3ccccc3)nc3cc(C(N)=O)cc(OC)c32)cc1.
What is the InChIKey of [4-[(2-benzamido-5-carbamoyl-7-methoxybenzimidazol-1-yl)methyl]phenyl] diethyl phosphate?
The InChIKey is OBKHJOLTVJNDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N4O7P/c1-4-36-39(34,37-5-2)38-21-13-11-18(12-14-21)17-31-24-22(15-20(25(28)32)16-23(24)35-3)29-27(31)30-26(33)19-9-7-6-8-10-19/h6-16H,4-5,17H2,1-3H3,(H2,28,32)(H,29,30,33).
What are the key properties of [4-[(2-benzamido-5-carbamoyl-7-methoxybenzimidazol-1-yl)methyl]phenyl] diethyl phosphate?
[4-[(2-benzamido-5-carbamoyl-7-methoxybenzimidazol-1-yl)methyl]phenyl] diethyl phosphate has a molecular weight of 552.52 g/mol, XLogP of 5.00, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-benzamido-5-carbamoyl-7-methoxybenzimidazol-1-yl)methyl]phenyl] diethyl phosphate is sourced from PubChem (CID 170007519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).