8AW

1,3-thiazol-5-ylmethyl [(2R,5R)-5-{[(2S)-2-methylbutanoyl]amino}-1,6-diphenylhexan-2-yl]carbamate

Created:	2013-05-06
Last modified:	2013-06-19

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1 entries where 8AW is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	70
Chiral Atom Count	3
Bond Count	72
Aromatic Bond Count	17

2D diagram of 8AW

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Chemical Component Summary
Name	1,3-thiazol-5-ylmethyl [(2R,5R)-5-{[(2S)-2-methylbutanoyl]amino}-1,6-diphenylhexan-2-yl]carbamate
Systematic Name (OpenEye OEToolkits)	1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-methylbutanoyl]amino]-1,6-diphenyl-hexan-2-yl]carbamate
Formula	C₂₈ H₃₅ N₃ O₃ S
Molecular Weight	493.661
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OCc1scnc1)NC(Cc2ccccc2)CCC(NC(=O)C(C)CC)Cc3ccccc3
SMILES	CACTVS	3.370	CC[CH](C)C(=O)N[CH](CC[CH](Cc1ccccc1)NC(=O)OCc2scnc2)Cc3ccccc3
SMILES	OpenEye OEToolkits	1.7.6	CCC(C)C(=O)NC(CCC(Cc1ccccc1)NC(=O)OCc2cncs2)Cc3ccccc3
Canonical SMILES	CACTVS	3.370	CC[C@H](C)C(=O)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc2scnc2)Cc3ccccc3
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC[C@H](C)C(=O)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc2cncs2)Cc3ccccc3
InChI	InChI	1.03	InChI=1S/C28H35N3O3S/c1-3-21(2)27(32)30-24(16-22-10-6-4-7-11-22)14-15-25(17-23-12-8-5-9-13-23)31-28(33)34-19-26-18-29-20-35-26/h4-13,18,20-21,24-25H,3,14-17,19H2,1-2H3,(H,30,32)(H,31,33)/t21-,24+,25+/m0/s1
InChIKey	InChI	1.03	BKYKAZAUMANNMI-FTBPSBKWSA-N

Related Resource References

Resource Name	Reference
PubChem	57405187

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