4D9

3-(1H-benzimidazol-2-yl)-N-(1-benzothiophen-2-ylcarbonyl)-D-alanine

Created: 2009-10-22
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count41
Chiral Atom Count1
Bond Count44
Aromatic Bond Count20
2D diagram of 4D9
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Chemical Component Summary

Name3-(1H-benzimidazol-2-yl)-N-(1-benzothiophen-2-ylcarbonyl)-D-alanine
Synonyms(R)-2-[(Benzo[b]thiophene-2-carbonyl)-amino]-3-(1H-benzoimidazol-2-yl)-propionic acid
Systematic Name (OpenEye OEToolkits)(2R)-3-(1H-benzimidazol-2-yl)-2-(1-benzothiophen-2-ylcarbonylamino)propanoic acid
FormulaC19 H15 N3 O3 S
Molecular Weight365.406
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs11.02O=C(O)C(NC(=O)c2sc1ccccc1c2)Cc4nc3ccccc3n4
SMILESCACTVS3.352OC(=O)[CH](Cc1[nH]c2ccccc2n1)NC(=O)c3sc4ccccc4c3
SMILESOpenEye OEToolkits1.7.0c1ccc2c(c1)cc(s2)C(=O)NC(Cc3[nH]c4ccccc4n3)C(=O)O
Canonical SMILESCACTVS3.352 OC(=O)[C@@H](Cc1[nH]c2ccccc2n1)NC(=O)c3sc4ccccc4c3
Canonical SMILESOpenEye OEToolkits1.7.0 c1ccc2c(c1)cc(s2)C(=O)N[C@H](Cc3[nH]c4ccccc4n3)C(=O)O
InChIInChI1.03 InChI=1S/C19H15N3O3S/c23-18(16-9-11-5-1-4-8-15(11)26-16)22-14(19(24)25)10-17-20-12-6-2-3-7-13(12)21-17/h1-9,14H,10H2,(H,20,21)(H,22,23)(H,24,25)/t14-/m1/s1
InChIKeyInChI1.03 OEMQUBXYMQNIGH-CQSZACIVSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL609887
PubChem 44517643
ChEMBL CHEMBL609887