T42

MORPHOLINO-DIPHENYLALANINE-METHOXYPROPYLBORONIC ACID

Created:1999-07-08
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count81
Chiral Atom Count3
Bond Count84
Aromatic Bond Count17
2D diagram of T42

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Chemical Component Summary

NameMORPHOLINO-DIPHENYLALANINE-METHOXYPROPYLBORONIC ACID
Systematic Name (OpenEye OEToolkits)[(1R)-1-[[1-[(2R)-2-[[(S)-hydroxy(morpholin-4-yl)methyl]amino]-3,3-diphenyl-propanoyl]pyrrol-2-yl]carbonylamino]-4-methoxy-butyl]boronic acid
FormulaC30 H39 B N4 O7
Molecular Weight578.464
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(NC(B(O)O)CCCOC)c1cccn1C(=O)C(NC(O)N2CCOCC2)C(c3ccccc3)c4ccccc4
SMILESCACTVS3.370COCCC[CH](NC(=O)c1cccn1C(=O)[CH](N[CH](O)N2CCOCC2)C(c3ccccc3)c4ccccc4)B(O)O
SMILESOpenEye OEToolkits1.7.0B(C(CCCOC)NC(=O)c1cccn1C(=O)C(C(c2ccccc2)c3ccccc3)NC(N4CCOCC4)O)(O)O
Canonical SMILESCACTVS3.370 COCCC[C@H](NC(=O)c1cccn1C(=O)[C@H](N[C@H](O)N2CCOCC2)C(c3ccccc3)c4ccccc4)B(O)O
Canonical SMILESOpenEye OEToolkits1.7.0 B([C@H](CCCOC)NC(=O)c1cccn1C(=O)[C@@H](C(c2ccccc2)c3ccccc3)N[C@@H](N4CCOCC4)O)(O)O
InChIInChI1.03 InChI=1S/C30H39BN4O7/c1-41-19-9-15-25(31(39)40)32-28(36)24-14-8-16-35(24)29(37)27(33-30(38)34-17-20-42-21-18-34)26(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-8,10-14,16,25-27,30,33,38-40H,9,15,17-21H2,1H3,(H,32,36)/t25-,27+,30-/m0/s1
InChIKeyInChI1.03 DTJORIMAIDQZOF-NSROOHRNSA-N

Related Resource References

Resource NameReference
PubChem 5289430