8MI

N-(R-CARBOXY-ETHYL)-ALPHA-(S)-(2-PHENYLETHYL)GLYCYL-L-ARGININE-N-PHENYLAMIDE

Created: 2021-09-22
Last modified:  2021-10-22

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Chemical Details

Formal Charge1
Atom Count70
Chiral Atom Count3
Bond Count71
Aromatic Bond Count12
2D diagram of 8MI
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Chemical Component Summary

NameN-(R-CARBOXY-ETHYL)-ALPHA-(S)-(2-PHENYLETHYL)GLYCYL-L-ARGININE-N-PHENYLAMIDE
Systematic Name (OpenEye OEToolkits)[azanyl-[[(4~{S})-5-oxidanylidene-4-[[(2~{S})-2-[[(2~{R})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-phenyl-butanoyl]amino]-5-phenylazanyl-pentyl]amino]methylidene]azanium
FormulaC25 H35 N6 O4
Molecular Weight483.583
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(Nc1ccccc1)C(CCCNC(=[NH2+])N)NC(=O)C(CCc1ccccc1)NC(C)C(=O)O
SMILESCACTVS3.385C[CH](N[CH](CCc1ccccc1)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)Nc2ccccc2)C(O)=O
SMILESOpenEye OEToolkits2.0.7CC(C(=O)O)NC(CCc1ccccc1)C(=O)NC(CCCNC(=[NH2+])N)C(=O)Nc2ccccc2
Canonical SMILESCACTVS3.385 C[C@@H](N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)Nc2ccccc2)C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 C[C@H](C(=O)O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)Nc2ccccc2
InChIInChI1.03 InChI=1S/C25H34N6O4/c1-17(24(34)35)29-21(15-14-18-9-4-2-5-10-18)23(33)31-20(13-8-16-28-25(26)27)22(32)30-19-11-6-3-7-12-19/h2-7,9-12,17,20-21,29H,8,13-16H2,1H3,(H,30,32)(H,31,33)(H,34,35)(H4,26,27,28)/p+1/t17-,20+,21+/m1/s1
InChIKeyInChI1.03 HDGWGGCPTVXRNA-QMMLZNLJSA-O

Drug Info: DrugBank

DrugBank IDDB02747 
NameDiamino-N-[(4S)-5-anilino-4-{[(2S)-2-{[(1R)-1-carboxyethyl]amino}-4-phenylbutanoyl]amino}-5-oxopentyl]methaniminium
Groups experimental
SynonymsDiamino-N-[(4S)-5-anilino-4-{[(2S)-2-{[(1R)-1-carboxyethyl]amino}-4-phenylbutanoyl]amino}-5-oxopentyl]methaniminium

Related Resource References

Resource NameReference
PubChem 5288637