HU2

(2S)-({N-[(3S)-3-({N-[(2S,4E)-2-ISOPROPYL-7-METHYLOCT-4-ENOYL]-L-LEUCYL}AMINO)-2-OXOHEXANOYL]GLYCYL}AMINO)(PHENYL)ACETI C ACID

Created:	2007-01-09
Last modified:	2024-09-27

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1 entries where HU2 is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	97
Chiral Atom Count	4
Bond Count	97
Aromatic Bond Count	6

2D diagram of HU2

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Chemical Component Summary
Name	(2S)-({N-[(3S)-3-({N-[(2S,4E)-2-ISOPROPYL-7-METHYLOCT-4-ENOYL]-L-LEUCYL}AMINO)-2-OXOHEXANOYL]GLYCYL}AMINO)(PHENYL)ACETI C ACID
Synonyms	Ketoamide Inhibitor CVS4819, bound form
Systematic Name (OpenEye OEToolkits)	(2S)-2-[2-[[(3S)-3-[[(2S)-4-methyl-2-[[(E,2S)-7-methyl-2-propan-2-yl-oct-4-enoyl]amino]pentanoyl]amino]-2-oxidanylidene-hexanoyl]amino]ethanoylamino]-2-phenyl-ethanoic acid
Formula	C₃₄ H₅₂ N₄ O₇
Molecular Weight	628.799
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC(C(=O)NC(C(=O)C(=O)NCC(=O)NC(C(=O)O)c1ccccc1)CCC)CC(C)C)C(C/C=C/CC(C)C)C(C)C
SMILES	CACTVS	3.370	CCC[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](CC=CCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[CH](C(O)=O)c1ccccc1
SMILES	OpenEye OEToolkits	1.7.6	CCCC(C(=O)C(=O)NCC(=O)NC(c1ccccc1)C(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC=CCC(C)C)C(C)C
Canonical SMILES	CACTVS	3.370	CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C\C=C\CC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(O)=O)c1ccccc1
Canonical SMILES	OpenEye OEToolkits	1.7.6	CCC[C@@H](C(=O)C(=O)NCC(=O)N[C@@H](c1ccccc1)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C/C=C/CC(C)C)C(C)C
InChI	InChI	1.03	InChI=1S/C34H52N4O7/c1-8-14-26(30(40)33(43)35-20-28(39)38-29(34(44)45)24-16-10-9-11-17-24)36-32(42)27(19-22(4)5)37-31(41)25(23(6)7)18-13-12-15-21(2)3/h9-13,16-17,21-23,25-27,29H,8,14-15,18-20H2,1-7H3,(H,35,43)(H,36,42)(H,37,41)(H,38,39)(H,44,45)/b13-12+/t25-,26-,27-,29-/m0/s1
InChIKey	InChI	1.03	KWTWSYDWITXSOY-IMAVGDMBSA-N

Related Resource References

Resource Name	Reference
PubChem	49867132

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