IGN

{[(1R)-2-((2S)-2-{[(3-{[AMINO(IMINO)METHYL]AMINO}PROPYL)AMINO]CARBONYL}PIPERIDINYL)-1-(CYCLOHEXYLMETHYL)-2-OXOETHYL]AMINO}ACETIC ACID

Created: 2001-10-23
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count69
Chiral Atom Count2
Bond Count70
Aromatic Bond Count0
2D diagram of IGN
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Chemical Component Summary

Name{[(1R)-2-((2S)-2-{[(3-{[AMINO(IMINO)METHYL]AMINO}PROPYL)AMINO]CARBONYL}PIPERIDINYL)-1-(CYCLOHEXYLMETHYL)-2-OXOETHYL]AMINO}ACETIC ACID
SynonymsINOGATRAN (ASTRA-ZENECA)
Systematic Name (OpenEye OEToolkits)2-[[(2R)-1-[(2S)-2-(3-carbamimidamidopropylcarbamoyl)piperidin-1-yl]-3-cyclohexyl-1-oxo-propan-2-yl]amino]ethanoic acid
FormulaC21 H38 N6 O4
Molecular Weight438.564
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(N1C(C(=O)NCCCNC(=[N@H])N)CCCC1)C(NCC(=O)O)CC2CCCCC2
SMILESCACTVS3.341NC(=N)NCCCNC(=O)[CH]1CCCCN1C(=O)[CH](CC2CCCCC2)NCC(O)=O
SMILESOpenEye OEToolkits1.5.0C1CCC(CC1)CC(C(=O)N2CCCCC2C(=O)NCCCNC(=N)N)NCC(=O)O
Canonical SMILESCACTVS3.341 NC(=N)NCCCNC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC2CCCCC2)NCC(O)=O
Canonical SMILESOpenEye OEToolkits1.5.0 C1CCC(CC1)C[C@H](C(=O)N2CCCC[C@H]2C(=O)NCCCNC(=N)N)NCC(=O)O
InChIInChI1.03 InChI=1S/C21H38N6O4/c22-21(23)25-11-6-10-24-19(30)17-9-4-5-12-27(17)20(31)16(26-14-18(28)29)13-15-7-2-1-3-8-15/h15-17,26H,1-14H2,(H,24,30)(H,28,29)(H4,22,23,25)/t16-,17+/m1/s1
InChIKeyInChI1.03 CDPROXZBMHOBTQ-SJORKVTESA-N

Related Resource References

Resource NameReference
Pharos CHEMBL114715
PubChem 66005
ChEMBL CHEMBL114715