1IU

[3-[[(2S)-1-azanyl-1-oxidanylidene-propan-2-yl]amino]-2-methyl-3-oxidanylidene-propyl]-[(1R)-1-[[(2R)-2-azanyl-3-(1H-1,2,3,4-tetrazol-5-yl)propanoyl]amino]-2-phenyl-ethyl]phosphinic acid

Created: 2013-07-12
Last modified:  2014-09-05

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Chemical Details

Formal Charge0
Atom Count62
Chiral Atom Count4
Bond Count63
Aromatic Bond Count11
2D diagram of 1IU
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Chemical Component Summary

Name[3-[[(2S)-1-azanyl-1-oxidanylidene-propan-2-yl]amino]-2-methyl-3-oxidanylidene-propyl]-[(1R)-1-[[(2R)-2-azanyl-3-(1H-1,2,3,4-tetrazol-5-yl)propanoyl]amino]-2-phenyl-ethyl]phosphinic acid
Systematic Name (OpenEye OEToolkits)[(2S)-3-[[(2S)-1-azanyl-1-oxidanylidene-propan-2-yl]amino]-2-methyl-3-oxidanylidene-propyl]-[(1R)-1-[[(2R)-2-azanyl-3-(1H-1,2,3,4-tetrazol-5-yl)propanoyl]amino]-2-phenyl-ethyl]phosphinic acid
FormulaC19 H29 N8 O5 P
Molecular Weight480.458
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(N)C(NC(=O)C(C)CP(=O)(O)C(NC(=O)C(N)Cc1nnnn1)Cc2ccccc2)C
SMILESCACTVS3.385C[CH](C[P](O)(=O)[CH](Cc1ccccc1)NC(=O)[CH](N)Cc2[nH]nnn2)C(=O)N[CH](C)C(N)=O
SMILESOpenEye OEToolkits1.9.2CC(CP(=O)(C(Cc1ccccc1)NC(=O)C(Cc2[nH]nnn2)N)O)C(=O)NC(C)C(=O)N
Canonical SMILESCACTVS3.385 C[C@H](C[P](O)(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](N)Cc2[nH]nnn2)C(=O)N[C@@H](C)C(N)=O
Canonical SMILESOpenEye OEToolkits1.9.2 C[C@H](CP(=O)([C@H](Cc1ccccc1)NC(=O)[C@@H](Cc2[nH]nnn2)N)O)C(=O)N[C@@H](C)C(=O)N
InChIInChI1.03 InChI=1S/C19H29N8O5P/c1-11(18(29)22-12(2)17(21)28)10-33(31,32)16(8-13-6-4-3-5-7-13)23-19(30)14(20)9-15-24-26-27-25-15/h3-7,11-12,14,16H,8-10,20H2,1-2H3,(H2,21,28)(H,22,29)(H,23,30)(H,31,32)(H,24,25,26,27)/t11-,12+,14-,16-/m1/s1
InChIKeyInChI1.03 RAFOALGGQUIRNB-FAXLKDOZSA-N

Related Resource References

Resource NameReference
PubChem 71710890