V7H

(2S)-2-(3-hydroxy-3-oxopropyl)-6-[[[2-[(phenylmethyl)carbamoyl]phenyl]methylamino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

Created: 2013-11-14
Last modified:  2014-09-05

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count65
Chiral Atom Count1
Bond Count68
Aromatic Bond Count18
2D diagram of V7H
Toggle HydrogenToggle Labels

Chemical Component Summary

Name(2S)-2-(3-hydroxy-3-oxopropyl)-6-[[[2-[(phenylmethyl)carbamoyl]phenyl]methylamino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
Systematic Name (OpenEye OEToolkits)(2S)-2-(3-hydroxy-3-oxopropyl)-6-[[[2-[(phenylmethyl)carbamoyl]phenyl]methylamino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
FormulaC28 H28 N2 O7
Molecular Weight504.531
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)c2c(ccc1OC(COc12)CCC(=O)O)CNCc4ccccc4C(=O)NCc3ccccc3
SMILESCACTVS3.385OC(=O)CC[CH]1COc2c(O1)ccc(CNCc3ccccc3C(=O)NCc4ccccc4)c2C(O)=O
SMILESOpenEye OEToolkits1.9.2c1ccc(cc1)CNC(=O)c2ccccc2CNCc3ccc4c(c3C(=O)O)OCC(O4)CCC(=O)O
Canonical SMILESCACTVS3.385 OC(=O)CC[C@H]1COc2c(O1)ccc(CNCc3ccccc3C(=O)NCc4ccccc4)c2C(O)=O
Canonical SMILESOpenEye OEToolkits1.9.2 c1ccc(cc1)CNC(=O)c2ccccc2CNCc3ccc4c(c3C(=O)O)OC[C@@H](O4)CCC(=O)O
InChIInChI1.03 InChI=1S/C28H28N2O7/c31-24(32)13-11-21-17-36-26-23(37-21)12-10-20(25(26)28(34)35)16-29-15-19-8-4-5-9-22(19)27(33)30-14-18-6-2-1-3-7-18/h1-10,12,21,29H,11,13-17H2,(H,30,33)(H,31,32)(H,34,35)/t21-/m0/s1
InChIKeyInChI1.03 XIYPVINZCFCPIP-NRFANRHFSA-N

Related Resource References

Resource NameReference
PubChem 72193901