739

2(S)-{2(S)-[2(R)-AMINO-3-MERCAPTO]PROPYLAMINO-3(S)-METHYL}PENTYLOXY-3-PHENYLPROPIONYLMETHIONINE SULFONE

Created: 2001-06-14
Last modified:  2021-03-13

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Chemical Details

Formal Charge0
Atom Count73
Chiral Atom Count5
Bond Count73
Aromatic Bond Count6
2D diagram of 739
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Chemical Component Summary

Name2(S)-{2(S)-[2(R)-AMINO-3-MERCAPTO]PROPYLAMINO-3(S)-METHYL}PENTYLOXY-3-PHENYLPROPIONYLMETHIONINE SULFONE
SynonymsL-739,750
Systematic Name (OpenEye OEToolkits)(2S)-2-[[(2S)-2-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanyl-propyl]amino]-3-methyl-pentoxy]-3-phenyl-propanoyl]amino]-4-methylsulfonyl-butanoic acid
FormulaC23 H39 N3 O6 S2
Molecular Weight517.702
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=S(=O)(C)CCC(C(=O)O)NC(=O)C(OCC(NCC(N)CS)C(C)CC)Cc1ccccc1
SMILESCACTVS3.341CC[CH](C)[CH](CO[CH](Cc1ccccc1)C(=O)N[CH](CC[S](C)(=O)=O)C(O)=O)NC[CH](N)CS
SMILESOpenEye OEToolkits1.5.0CCC(C)C(COC(Cc1ccccc1)C(=O)NC(CCS(=O)(=O)C)C(=O)O)NCC(CS)N
Canonical SMILESCACTVS3.341 CC[C@H](C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC[S](C)(=O)=O)C(O)=O)NC[C@@H](N)CS
Canonical SMILESOpenEye OEToolkits1.5.0 CC[C@H](C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS(=O)(=O)C)C(=O)O)NC[C@H](CS)N
InChIInChI1.03 InChI=1S/C23H39N3O6S2/c1-4-16(2)20(25-13-18(24)15-33)14-32-21(12-17-8-6-5-7-9-17)22(27)26-19(23(28)29)10-11-34(3,30)31/h5-9,16,18-21,25,33H,4,10-15,24H2,1-3H3,(H,26,27)(H,28,29)/t16-,18+,19-,20+,21-/m0/s1
InChIKeyInChI1.03 SIEXHGZWGJLLAC-OSTWSGHESA-N

Related Resource References

Resource NameReference
PubChem 5287548