IN0

N-{2-[TRANS-7-CHLORO-1-(2,2-DIMETHYL-PROPYL) -5-NAPHTHALEN-1-YL-2-OXO-1,2,3,5-TETRAHYDRO-BENZO[E] [1,4]OXAZEPIN-3-YL]-ACETYL}-ASPARTIC ACID

Created: 2000-05-24
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count71
Chiral Atom Count3
Bond Count74
Aromatic Bond Count17
2D diagram of IN0
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Chemical Component Summary

NameN-{2-[TRANS-7-CHLORO-1-(2,2-DIMETHYL-PROPYL) -5-NAPHTHALEN-1-YL-2-OXO-1,2,3,5-TETRAHYDRO-BENZO[E] [1,4]OXAZEPIN-3-YL]-ACETYL}-ASPARTIC ACID
SynonymsCP-320473
Systematic Name (OpenEye OEToolkits)(2S)-2-[2-[(3R,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-naphthalen-1-yl-2-oxo-5H-4,1-benzoxazepin-3-yl]ethanoylamino]butanedioic acid
FormulaC30 H31 Cl N2 O7
Molecular Weight567.029
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(O)CC(C(=O)O)NC(=O)CC1OC(c2cc(Cl)ccc2N(C1=O)CC(C)(C)C)c4c3ccccc3ccc4
SMILESCACTVS3.341CC(C)(C)CN1C(=O)[CH](CC(=O)N[CH](CC(O)=O)C(O)=O)O[CH](c2cccc3ccccc23)c4cc(Cl)ccc14
SMILESOpenEye OEToolkits1.5.0CC(C)(C)CN1c2ccc(cc2C(OC(C1=O)CC(=O)NC(CC(=O)O)C(=O)O)c3cccc4c3cccc4)Cl
Canonical SMILESCACTVS3.341 CC(C)(C)CN1C(=O)[C@@H](CC(=O)N[C@@H](CC(O)=O)C(O)=O)O[C@H](c2cccc3ccccc23)c4cc(Cl)ccc14
Canonical SMILESOpenEye OEToolkits1.5.0 CC(C)(C)CN1c2ccc(cc2[C@H](O[C@@H](C1=O)CC(=O)N[C@@H](CC(=O)O)C(=O)O)c3cccc4c3cccc4)Cl
InChIInChI1.03 InChI=1S/C30H31ClN2O7/c1-30(2,3)16-33-23-12-11-18(31)13-21(23)27(20-10-6-8-17-7-4-5-9-19(17)20)40-24(28(33)37)15-25(34)32-22(29(38)39)14-26(35)36/h4-13,22,24,27H,14-16H2,1-3H3,(H,32,34)(H,35,36)(H,38,39)/t22-,24+,27+/m0/s1
InChIKeyInChI1.03 GXDQAFKUUPODFF-CAKYRVLISA-N

Related Resource References

Resource NameReference
PubChem 445474