9MX

(R)-1-[(S)-3-[((S)-1-Carbamimidoyl-piperidin-3-ylmethyl)-carbamoyl]-2-(naphthalene-2-sulfonylamino)-propionyl]-4-methyl-piperidine-2-carboxylic acid

Created: 2012-06-24
Last modified:  2012-06-24

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Chemical Details

Formal Charge0
Atom Count79
Chiral Atom Count4
Bond Count82
Aromatic Bond Count11
2D diagram of 9MX
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Chemical Component Summary

Name(R)-1-[(S)-3-[((S)-1-Carbamimidoyl-piperidin-3-ylmethyl)-carbamoyl]-2-(naphthalene-2-sulfonylamino)-propionyl]-4-methyl-piperidine-2-carboxylic acid
Systematic Name (OpenEye OEToolkits)(2R,4R)-1-[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxidanylidene-butanoyl]-4-methyl-piperidine-2-carboxylic acid
FormulaC28 H38 N6 O6 S
Molecular Weight586.703
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(N1C(C(=O)O)CC(C)CC1)C(NS(=O)(=O)c3cc2ccccc2cc3)CC(=O)NCC4CCCN(C(=[N@H])N)C4
SMILESCACTVS3.370C[CH]1CCN([CH](C1)C(O)=O)C(=O)[CH](CC(=O)NC[CH]2CCCN(C2)C(N)=N)N[S](=O)(=O)c3ccc4ccccc4c3
SMILESOpenEye OEToolkits1.7.6CC1CCN(C(C1)C(=O)O)C(=O)C(CC(=O)NCC2CCCN(C2)C(=N)N)NS(=O)(=O)c3ccc4ccccc4c3
Canonical SMILESCACTVS3.370 C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CC(=O)NC[C@@H]2CCCN(C2)C(N)=N)N[S](=O)(=O)c3ccc4ccccc4c3
Canonical SMILESOpenEye OEToolkits1.7.6 [H]/N=C(/N)\N1CCC[C@H](C1)CNC(=O)C[C@@H](C(=O)N2CC[C@H](C[C@@H]2C(=O)O)C)NS(=O)(=O)c3ccc4ccccc4c3
InChIInChI1.03 InChI=1S/C28H38N6O6S/c1-18-10-12-34(24(13-18)27(37)38)26(36)23(15-25(35)31-16-19-5-4-11-33(17-19)28(29)30)32-41(39,40)22-9-8-20-6-2-3-7-21(20)14-22/h2-3,6-9,14,18-19,23-24,32H,4-5,10-13,15-17H2,1H3,(H3,29,30)(H,31,35)(H,37,38)/t18-,19+,23+,24-/m1/s1
InChIKeyInChI1.03 BPPNPBQJRWCUDE-RJADORODSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL126238
PubChem 11758070
ChEMBL CHEMBL126238