UKS

[(1R)-4-phenyl-1-{[N-(pyrazine-2-carbonyl)-D-norvalyl]amino}butyl]boronic acid

Created:	2020-05-20
Last modified:	2024-09-27

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Chemical Details
Formal Charge	0
Atom Count	56
Chiral Atom Count	2
Bond Count	57
Aromatic Bond Count	12

2D diagram of UKS

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Chemical Component Summary
Name	[(1R)-4-phenyl-1-{[N-(pyrazine-2-carbonyl)-D-norvalyl]amino}butyl]boronic acid
Systematic Name (OpenEye OEToolkits)	[(1~{R})-4-phenyl-1-[[(2~{R})-2-(pyrazin-2-ylcarbonylamino)pentanoyl]amino]butyl]boronic acid
Formula	C₂₀ H₂₇ B N₄ O₄
Molecular Weight	398.264
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(CCC)(NC(c1cnccn1)=O)C(=O)NC(B(O)O)CCCc2ccccc2
SMILES	CACTVS	3.385	CCC[CH](NC(=O)c1cnccn1)C(=O)N[CH](CCCc2ccccc2)B(O)O
SMILES	OpenEye OEToolkits	2.0.7	B(C(CCCc1ccccc1)NC(=O)C(CCC)NC(=O)c2cnccn2)(O)O
Canonical SMILES	CACTVS	3.385	CCC[C@@H](NC(=O)c1cnccn1)C(=O)N[C@@H](CCCc2ccccc2)B(O)O
Canonical SMILES	OpenEye OEToolkits	2.0.7	B([C@H](CCCc1ccccc1)NC(=O)[C@@H](CCC)NC(=O)c2cnccn2)(O)O
InChI	InChI	1.03	InChI=1S/C20H27BN4O4/c1-2-7-16(24-20(27)17-14-22-12-13-23-17)19(26)25-18(21(28)29)11-6-10-15-8-4-3-5-9-15/h3-5,8-9,12-14,16,18,28-29H,2,6-7,10-11H2,1H3,(H,24,27)(H,25,26)/t16-,18+/m1/s1
InChIKey	InChI	1.03	KSQVGVMZECCPAT-AEFFLSMTSA-N

Related Resource References

Resource Name	Reference
PubChem	155884491

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