ethyl 2-[1-amino-5-[4-(N-phenylmethoxycarbonylcarbamimidoyl)benzoyl]benzimidazol-2-yl]acetate

C27H25N5O5 — CID 173316910

IUPACethyl 2-[1-amino-5-[4-(N-phenylmethoxycarbonylcarbamimidoyl)benzoyl]benzimidazol-2-yl]acetate
SMILES[H]/N=C(\NC(=O)OCc1ccccc1)c1ccc(C(=O)c2ccc3c(c2)nc(CC(=O)OCC)n3N)cc1
InChIInChI=1S/C27H25N5O5/c1-2-36-24(33)15-23-30-21-14-20(12-13-22(21)32(23)29)25(34)18-8-10-19(11-9-18)26(28)31-27(35)37-16-17-6-4-3-5-7-17/h3-14H,2,15-16,29H2,1H3,(H2,28,31,35)
InChIKeyRXNZYJNZKNSSJQ-UHFFFAOYSA-N
MW499.53 g/mol
LogP3.34
Rot. Bonds8

About ethyl 2-[1-amino-5-[4-(N-phenylmethoxycarbonylcarbamimidoyl)benzoyl]benzimidazol-2-yl]acetate

ethyl 2-[1-amino-5-[4-(N-phenylmethoxycarbonylcarbamimidoyl)benzoyl]benzimidazol-2-yl]acetate (PubChem CID 173316910) has the molecular formula C27H25N5O5 and a molecular weight of 499.53 g/mol. Its IUPAC name is ethyl 2-[1-amino-5-[4-(N-phenylmethoxycarbonylcarbamimidoyl)benzoyl]benzimidazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-amino-5-[4-(N-phenylmethoxycarbonylcarbamimidoyl)benzoyl]benzimidazol-2-yl]acetate
PubChem CID173316910
Molecular FormulaC27H25N5O5
Molecular Weight499.53 g/mol
Exact Mass499.19
IUPAC Nameethyl 2-[1-amino-5-[4-(N-phenylmethoxycarbonylcarbamimidoyl)benzoyl]benzimidazol-2-yl]acetate
SMILES[H]/N=C(\NC(=O)OCc1ccccc1)c1ccc(C(=O)c2ccc3c(c2)nc(CC(=O)OCC)n3N)cc1
InChIInChI=1S/C27H25N5O5/c1-2-36-24(33)15-23-30-21-14-20(12-13-22(21)32(23)29)25(34)18-8-10-19(11-9-18)26(28)31-27(35)37-16-17-6-4-3-5-7-17/h3-14H,2,15-16,29H2,1H3,(H2,28,31,35)
InChIKeyRXNZYJNZKNSSJQ-UHFFFAOYSA-N
XLogP3.34
TPSA149.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.53
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl N-(benzenecarboximidoyl)carbamate
CID 137321100
benzyl N-(2-benzofuran-5-carboximidoyl)carbamate
CID 140970983
ethyl 2-[4-(phenylmethoxycarbonylcarbamoyl)phenyl]acetate
CID 70059375
2-[2-[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]ethyl]-1-methylbenzimidazole-5-carboxylic acid
CID 172854906
2-[6-(N-phenylmethoxycarbonylcarbamimidoyl)naphthalen-2-yl]oxyacetic acid
CID 139662112
ethyl 3-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 68727772
1-methyl-2-(phenylmethoxycarbonylamino)benzimidazole-5-carboxylic acid
CID 155083666
ethyl 5-[6-[N-[(4-methoxyphenyl)methoxycarbonyl]carbamimidoyl]naphthalen-2-yl]oxypentanoate
CID 177447519
benzyl (3R)-3-[3-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]propanoylamino]butanoate
CID 173250399
benzyl N-[4-[[[(2S)-azetidine-2-carbonyl]amino]methyl]benzenecarboximidoyl]carbamate;hydrochloride
CID 156750733
benzyl N-(C-methoxycarbonimidoyl)carbamate
CID 139267837
3-[[2-[4-[4-(N-phenylmethoxycarbonylcarbamimidoyl)phenyl]phenyl]acetyl]amino]propanoyloxymethyl 2,2-dimethylpropanoate
CID 173363274

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-amino-5-[4-(N-phenylmethoxycarbonylcarbamimidoyl)benzoyl]benzimidazol-2-yl]acetate?
The IUPAC name of ethyl 2-[1-amino-5-[4-(N-phenylmethoxycarbonylcarbamimidoyl)benzoyl]benzimidazol-2-yl]acetate (CID 173316910) is ethyl 2-[1-amino-5-[4-(N-phenylmethoxycarbonylcarbamimidoyl)benzoyl]benzimidazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[1-amino-5-[4-(N-phenylmethoxycarbonylcarbamimidoyl)benzoyl]benzimidazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[1-amino-5-[4-(N-phenylmethoxycarbonylcarbamimidoyl)benzoyl]benzimidazol-2-yl]acetate is [H]/N=C(\NC(=O)OCc1ccccc1)c1ccc(C(=O)c2ccc3c(c2)nc(CC(=O)OCC)n3N)cc1.
What is the InChIKey of ethyl 2-[1-amino-5-[4-(N-phenylmethoxycarbonylcarbamimidoyl)benzoyl]benzimidazol-2-yl]acetate?
The InChIKey is RXNZYJNZKNSSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O5/c1-2-36-24(33)15-23-30-21-14-20(12-13-22(21)32(23)29)25(34)18-8-10-19(11-9-18)26(28)31-27(35)37-16-17-6-4-3-5-7-17/h3-14H,2,15-16,29H2,1H3,(H2,28,31,35).
What are the key properties of ethyl 2-[1-amino-5-[4-(N-phenylmethoxycarbonylcarbamimidoyl)benzoyl]benzimidazol-2-yl]acetate?
ethyl 2-[1-amino-5-[4-(N-phenylmethoxycarbonylcarbamimidoyl)benzoyl]benzimidazol-2-yl]acetate has a molecular weight of 499.53 g/mol, XLogP of 3.34, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-amino-5-[4-(N-phenylmethoxycarbonylcarbamimidoyl)benzoyl]benzimidazol-2-yl]acetate is sourced from PubChem (CID 173316910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).