X2A

(6S,8R)-N,N'-bis[3-({4-[3-(aminomethyl)phenyl]piperidin-1-yl}carbonyl)phenyl]-8-hydroxy-6-(1-hydroxycyclobutyl)-5,7-dioxaspiro[3.4]octane-6,8-dicarboxamide

Created:	2013-09-16
Last modified:	2015-03-18

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1 entries where X2A is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	122
Chiral Atom Count	2
Bond Count	130
Aromatic Bond Count	24

2D diagram of X2A

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Chemical Component Summary
Name	(6S,8R)-N,N'-bis[3-({4-[3-(aminomethyl)phenyl]piperidin-1-yl}carbonyl)phenyl]-8-hydroxy-6-(1-hydroxycyclobutyl)-5,7-dioxaspiro[3.4]octane-6,8-dicarboxamide
Systematic Name (OpenEye OEToolkits)	(6S,8R)-N6,N8-bis[3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]carbonylphenyl]-8-oxidanyl-6-(1-oxidanylcyclobutyl)-5,7-dioxaspiro[3.4]octane-6,8-dicarboxamide
Formula	C₅₀ H₅₈ N₆ O₈
Molecular Weight	871.031
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N2CCC(c1cccc(c1)CN)CC2)c3cc(ccc3)NC(=O)C5(O)OC(OC45CCC4)(C(=O)Nc8cc(C(=O)N7CCC(c6cccc(c6)CN)CC7)ccc8)C9(O)CCC9
SMILES	CACTVS	3.385	NCc1cccc(c1)[CH]2CCN(CC2)C(=O)c3cccc(NC(=O)[C]4(O)O[C](OC45CCC5)(C(=O)Nc6cccc(c6)C(=O)N7CC[CH](CC7)c8cccc(CN)c8)C9(O)CCC9)c3
SMILES	OpenEye OEToolkits	1.7.6	c1cc(cc(c1)C2CCN(CC2)C(=O)c3cccc(c3)NC(=O)C4(C5(CCC5)OC(O4)(C(=O)Nc6cccc(c6)C(=O)N7CCC(CC7)c8cccc(c8)CN)C9(CCC9)O)O)CN
Canonical SMILES	CACTVS	3.385	NCc1cccc(c1)[C@@H]2CCN(CC2)C(=O)c3cccc(NC(=O)[C@]4(O)O[C@](OC45CCC5)(C(=O)Nc6cccc(c6)C(=O)N7CC[C@@H](CC7)c8cccc(CN)c8)C9(O)CCC9)c3
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc(cc(c1)C2CCN(CC2)C(=O)c3cccc(c3)NC(=O)[C@]4(C5(CCC5)O[C@@](O4)(C(=O)Nc6cccc(c6)C(=O)N7CCC(CC7)c8cccc(c8)CN)C9(CCC9)O)O)CN
InChI	InChI	1.03	InChI=1S/C50H58N6O8/c51-31-33-7-1-9-37(27-33)35-15-23-55(24-16-35)43(57)39-11-3-13-41(29-39)53-45(59)49(62)48(21-6-22-48)63-50(64-49,47(61)19-5-20-47)46(60)54-42-14-4-12-40(30-42)44(58)56-25-17-36(18-26-56)38-10-2-8-34(28-38)32-52/h1-4,7-14,27-30,35-36,61-62H,5-6,15-26,31-32,51-52H2,(H,53,59)(H,54,60)/t49-,50+/m0/s1
InChIKey	InChI	1.03	SNRGDRCFKQFZAO-LOYCUKJKSA-N

Related Resource References

Resource Name	Reference
PubChem	91623325

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