0E8

di-tert-butyl {iminobis[(2S,3S)-3-hydroxy-1-phenylbutane-4,2-diyl]}biscarbamate

Created:	2008-11-06
Last modified:	2020-06-05

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2 entries where 0E8 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	84
Chiral Atom Count	4
Bond Count	85
Aromatic Bond Count	12

2D diagram of 0E8

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Chemical Component Summary
Name	di-tert-butyl {iminobis[(2S,3S)-3-hydroxy-1-phenylbutane-4,2-diyl]}biscarbamate
Synonyms	BMS-182193
Systematic Name (OpenEye OEToolkits)	tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenyl-butyl]amino]-1-phenyl-butan-2-yl]carbamate
Formula	C₃₀ H₄₅ N₃ O₆
Molecular Weight	543.695
Type	PEPTIDE-LIKE

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OC(C)(C)C)NC(Cc1ccccc1)C(O)CNCC(O)C(NC(=O)OC(C)(C)C)Cc2ccccc2
SMILES	CACTVS	3.370	CC(C)(C)OC(=O)N[CH](Cc1ccccc1)[CH](O)CNC[CH](O)[CH](Cc2ccccc2)NC(=O)OC(C)(C)C
SMILES	OpenEye OEToolkits	1.7.0	CC(C)(C)OC(=O)NC(Cc1ccccc1)C(CNCC(C(Cc2ccccc2)NC(=O)OC(C)(C)C)O)O
Canonical SMILES	CACTVS	3.370	CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C
Canonical SMILES	OpenEye OEToolkits	1.7.0	CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](CNC[C@H]([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)O)O
InChI	InChI	1.03	InChI=1S/C30H45N3O6/c1-29(2,3)38-27(36)32-23(17-21-13-9-7-10-14-21)25(34)19-31-20-26(35)24(18-22-15-11-8-12-16-22)33-28(37)39-30(4,5)6/h7-16,23-26,31,34-35H,17-20H2,1-6H3,(H,32,36)(H,33,37)/t23-,24-,25+,26+/m0/s1
InChIKey	InChI	1.03	KKRYDPVDJYCEER-QEGGNFSNSA-N

Related Resource References

Resource Name	Reference
PubChem	447617
ChEMBL	CHEMBL47476

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