160

3-(3-{2-[(5-METHANESULFONYL-THIOPHENE-2-CARBONYL)-AMINO]-ETHYLDISULFANYLMETHYL}- BENZENESULFONYLAMINO)-4-OXO-PENTANOIC ACID

Created:	2003-01-21
Last modified:	2024-09-27

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1 entries where 160 is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	59
Chiral Atom Count	1
Bond Count	60
Aromatic Bond Count	11

2D diagram of 160

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Chemical Component Summary
Name	3-(3-{2-[(5-METHANESULFONYL-THIOPHENE-2-CARBONYL)-AMINO]-ETHYLDISULFANYLMETHYL}- BENZENESULFONYLAMINO)-4-OXO-PENTANOIC ACID
Systematic Name (OpenEye OEToolkits)	(3S)-3-[[3-[2-[(5-methylsulfonylthiophen-2-yl)carbonylamino]ethyldisulfanylmethyl]phenyl]sulfonylamino]-4-oxo-pentanoic acid
Formula	C₂₀ H₂₄ N₂ O₈ S₅
Molecular Weight	580.738
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(c1sc(cc1)S(=O)(=O)C)NCCSSCc2cccc(c2)S(=O)(=O)NC(C(=O)C)CC(=O)O
SMILES	CACTVS	3.341	CC(=O)[CH](CC(O)=O)N[S](=O)(=O)c1cccc(CSSCCNC(=O)c2sc(cc2)[S](C)(=O)=O)c1
SMILES	OpenEye OEToolkits	1.5.0	CC(=O)C(CC(=O)O)NS(=O)(=O)c1cccc(c1)CSSCCNC(=O)c2ccc(s2)S(=O)(=O)C
Canonical SMILES	CACTVS	3.341	CC(=O)[C@H](CC(O)=O)N[S](=O)(=O)c1cccc(CSSCCNC(=O)c2sc(cc2)[S](C)(=O)=O)c1
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC(=O)[C@H](CC(=O)O)NS(=O)(=O)c1cccc(c1)CSSCCNC(=O)c2ccc(s2)S(=O)(=O)C
InChI	InChI	1.03	InChI=1S/C20H24N2O8S5/c1-13(23)16(11-18(24)25)22-35(29,30)15-5-3-4-14(10-15)12-32-31-9-8-21-20(26)17-6-7-19(33-17)34(2,27)28/h3-7,10,16,22H,8-9,11-12H2,1-2H3,(H,21,26)(H,24,25)/t16-/m0/s1
InChIKey	InChI	1.03	VIJJMTFSKSTKFB-INIZCTEOSA-N

Related Resource References

Resource Name	Reference
PubChem	447402

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