I41

2-[[2-[[(2S)-3-(3H-IMIDAZOL-4-YL)-1-METHOXY-1-OXO-PROPAN-2-YL]AMINO]-2-OXO-ETHYL]-(PHENYLMETHYL)AMINO]ETHANOIC ACID

Created:	2011-02-28
Last modified:	2021-03-01

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2 entries where I41 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	1
Bond Count	50
Aromatic Bond Count	11

2D diagram of I41

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Chemical Component Summary
Name	2-[[2-[[(2S)-3-(3H-IMIDAZOL-4-YL)-1-METHOXY-1-OXO-PROPAN-2-YL]AMINO]-2-OXO-ETHYL]-(PHENYLMETHYL)AMINO]ETHANOIC ACID
Synonyms	COMPOUND 41367
Systematic Name (OpenEye OEToolkits)	2-[[2-[[(2S)-3-(3H-imidazol-4-yl)-1-methoxy-1-oxo-propan-2-yl]amino]-2-oxo-ethyl]-(phenylmethyl)amino]ethanoic acid
Formula	C₁₈ H₂₂ N₄ O₅
Molecular Weight	374.391
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.352	COC(=O)[CH](Cc1[nH]cnc1)NC(=O)CN(CC(O)=O)Cc2ccccc2
SMILES	OpenEye OEToolkits	1.6.1	COC(=O)C(Cc1cnc[nH]1)NC(=O)CN(Cc2ccccc2)CC(=O)O
Canonical SMILES	CACTVS	3.352	COC(=O)[C@H](Cc1[nH]cnc1)NC(=O)CN(CC(O)=O)Cc2ccccc2
Canonical SMILES	OpenEye OEToolkits	1.6.1	COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C[N@](Cc2ccccc2)CC(=O)O
InChI	InChI	1.03	InChI=1S/C18H22N4O5/c1-27-18(26)15(7-14-8-19-12-20-14)21-16(23)10-22(11-17(24)25)9-13-5-3-2-4-6-13/h2-6,8,12,15H,7,9-11H2,1H3,(H,19,20)(H,21,23)(H,24,25)/t15-/m0/s1
InChIKey	InChI	1.03	VJXRDRMNYWCCEG-HNNXBMFYSA-N

Related Resource References

Resource Name	Reference
PubChem	53378106
ChEMBL	CHEMBL3235412

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