X5Y

tert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate

Created:	2020-12-01
Last modified:	2021-01-20

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1 entries where X5Y is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	77
Chiral Atom Count	2
Bond Count	79
Aromatic Bond Count	18

2D diagram of X5Y

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Chemical Component Summary
Name	tert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate
Systematic Name (OpenEye OEToolkits)	~{tert}-butyl ~{N}-[(2~{S})-1-[(2~{R})-1-oxidanylidene-3-phenyl-1-(3-pyridin-3-ylpropylamino)propan-2-yl]sulfanyl-3-phenyl-propan-2-yl]carbamate
Formula	C₃₁ H₃₉ N₃ O₃ S
Molecular Weight	533.725
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(SC(C(NCCCc1cnccc1)=O)Cc2ccccc2)C(Cc3ccccc3)NC(OC(C)(C)C)=O
SMILES	CACTVS	3.385	CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3ccccc3
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)OC(=O)NC(Cc1ccccc1)CSC(Cc2ccccc2)C(=O)NCCCc3cccnc3
Canonical SMILES	CACTVS	3.385	CC(C)(C)OC(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3ccccc3
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)CS[C@H](Cc2ccccc2)C(=O)NCCCc3cccnc3
InChI	InChI	1.03	InChI=1S/C31H39N3O3S/c1-31(2,3)37-30(36)34-27(20-24-12-6-4-7-13-24)23-38-28(21-25-14-8-5-9-15-25)29(35)33-19-11-17-26-16-10-18-32-22-26/h4-10,12-16,18,22,27-28H,11,17,19-21,23H2,1-3H3,(H,33,35)(H,34,36)/t27-,28+/m0/s1
InChIKey	InChI	1.03	BOLACONGUVQQHM-WUFINQPMSA-N

Related Resource References

Resource Name	Reference
PubChem	155295775

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.