T42
Summary
Name: | MORPHOLINO-DIPHENYLALANINE-METHOXYPROPYLBORONIC ACID |
Formula: | C30 H39 B N4 O7 |
Formal charge: | 0 |
Formula weight: | 578.464 Da |
Component type: | peptide-like |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | [(1R)-1-{[(1-{N-[(S)-hydroxy(morpholin-4-yl)methyl]-beta-phenyl-D-phenylalanyl}-1H-pyrrol-2-yl)carbonyl]amino}-4-methoxybutyl]boronic acid |
OpenEye OEToolkits | 1.7.0 | [(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 |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(NC(B(O)O)CCCOC)c1cccn1C(=O)C(NC(O)N2CCOCC2)C(c3ccccc3)c4ccccc4 |
SMILES_CANONICAL | CACTVS | 3.370 | COCCC[C@H](NC(=O)c1cccn1C(=O)[C@H](N[C@H](O)N2CCOCC2)C(c3ccccc3)c4ccccc4)B(O)O |
SMILES | CACTVS | 3.370 | COCCC[CH](NC(=O)c1cccn1C(=O)[CH](N[CH](O)N2CCOCC2)C(c3ccccc3)c4ccccc4)B(O)O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | B([C@H](CCCOC)NC(=O)c1cccn1C(=O)[C@@H](C(c2ccccc2)c3ccccc3)N[C@@H](N4CCOCC4)O)(O)O |
SMILES | OpenEye OEToolkits | 1.7.0 | B(C(CCCOC)NC(=O)c1cccn1C(=O)C(C(c2ccccc2)c3ccccc3)NC(N4CCOCC4)O)(O)O |
InChI | InChI | 1.03 | 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 |
InChIKey | InChI | 1.03 | DTJORIMAIDQZOF-NSROOHRNSA-N |