ITX

(1R,2S)-1-hydroxy-2-{[N-({[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]methoxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

Created: 2022-01-27
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count75
Chiral Atom Count6
Bond Count77
Aromatic Bond Count6
2D diagram of ITX
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Chemical Component Summary

Name(1R,2S)-1-hydroxy-2-{[N-({[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]methoxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Systematic Name (OpenEye OEToolkits)(1~{R},2~{S})-2-[[(2~{S})-2-[[(1~{R},2~{R})-2-(4-methoxyphenyl)cyclopropyl]methoxycarbonylamino]-4-methyl-pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid
FormulaC25 H37 N3 O9 S
Molecular Weight555.641
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01COc1ccc(cc1)C1CC1COC(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
SMILESCACTVS3.385COc1ccc(cc1)[CH]2C[CH]2COC(=O)N[CH](CC(C)C)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O
SMILESOpenEye OEToolkits2.0.7CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCC2CC2c3ccc(cc3)OC
Canonical SMILESCACTVS3.385 COc1ccc(cc1)[C@@H]2C[C@H]2COC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)[S](O)(=O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)S(=O)(=O)O)NC(=O)OC[C@@H]2C[C@H]2c3ccc(cc3)OC
InChIInChI1.03 InChI=1S/C25H37N3O9S/c1-14(2)10-20(23(30)27-21(24(31)38(33,34)35)12-16-8-9-26-22(16)29)28-25(32)37-13-17-11-19(17)15-4-6-18(36-3)7-5-15/h4-7,14,16-17,19-21,24,31H,8-13H2,1-3H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/t16-,17-,19-,20-,21-,24+/m0/s1
InChIKeyInChI1.03 GJLMLKMKSRQJFM-HDBZVZNMSA-N

Related Resource References

Resource NameReference
PubChem 162623421