L88

(4R,22R)-5,21-dioxo-4,22-bis({3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl}amino)-10,13,16-trioxa-6,20-diazapentacosane-1,25-dioic acid

Created:	2012-11-20
Last modified:	2013-04-24

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1 entries where L88 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	141
Chiral Atom Count	2
Bond Count	146
Aromatic Bond Count	34

2D diagram of L88

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Chemical Component Summary
Name	(4R,22R)-5,21-dioxo-4,22-bis({3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl}amino)-10,13,16-trioxa-6,20-diazapentacosane-1,25-dioic acid
Systematic Name (OpenEye OEToolkits)	(4R)-5-oxidanylidene-5-[3-[2-[2-[3-[[(2R)-5-oxidanyl-5-oxidanylidene-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoic acid
Formula	C₅₈ H₆₆ N₄ O₁₁ S₂
Molecular Weight	1,059.295
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CCC(NC(=O)CCc3ccc(c2scc(c1ccccc1)c2)cc3)C(=O)NCCCOCCOCCOCCCNC(=O)C(NC(=O)CCc6ccc(c5scc(c4ccccc4)c5)cc6)CCC(=O)O
SMILES	CACTVS	3.370	OC(=O)CC[CH](NC(=O)CCc1ccc(cc1)c2scc(c2)c3ccccc3)C(=O)NCCCOCCOCCOCCCNC(=O)[CH](CCC(O)=O)NC(=O)CCc4ccc(cc4)c5scc(c5)c6ccccc6
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)c2cc(sc2)c3ccc(cc3)CCC(=O)NC(CCC(=O)O)C(=O)NCCCOCCOCCOCCCNC(=O)C(CCC(=O)O)NC(=O)CCc4ccc(cc4)c5cc(cs5)c6ccccc6
Canonical SMILES	CACTVS	3.370	OC(=O)CC[C@@H](NC(=O)CCc1ccc(cc1)c2scc(c2)c3ccccc3)C(=O)NCCCOCCOCCOCCCNC(=O)[C@@H](CCC(O)=O)NC(=O)CCc4ccc(cc4)c5scc(c5)c6ccccc6
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)c2cc(sc2)c3ccc(cc3)CCC(=O)N[C@H](CCC(=O)O)C(=O)NCCCOCCOCCOCCCNC(=O)[C@@H](CCC(=O)O)NC(=O)CCc4ccc(cc4)c5cc(cs5)c6ccccc6
InChI	InChI	1.03	InChI=1S/C58H66N4O11S2/c63-53(25-17-41-13-19-45(20-14-41)51-37-47(39-74-51)43-9-3-1-4-10-43)61-49(23-27-55(65)66)57(69)59-29-7-31-71-33-35-73-36-34-72-32-8-30-60-58(70)50(24-28-56(67)68)62-54(64)26-18-42-15-21-46(22-16-42)52-38-48(40-75-52)44-11-5-2-6-12-44/h1-6,9-16,19-22,37-40,49-50H,7-8,17-18,23-36H2,(H,59,69)(H,60,70)(H,61,63)(H,62,64)(H,65,66)(H,67,68)/t49-,50-/m1/s1
InChIKey	InChI	1.03	PAOWMYIFDMOPGM-CDKYPKJRSA-N

Related Resource References

Resource Name	Reference
PubChem	71304797

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