1IN

1-[2-HYDROXY-4-(2-HYDROXY-5-METHYL-CYCLOPENTYLCARBAMOYL)5-PHENYL-PENTYL]-4-(3-PYRIDIN-3-YL-PROPIONYL)-PIPERAZINE-2-CARB OXYLIC ACID TERT-BUTYLAMIDE

Created:1999-07-08
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count96
Chiral Atom Count6
Bond Count99
Aromatic Bond Count12
2D diagram of 1IN

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Chemical Component Summary

Name1-[2-HYDROXY-4-(2-HYDROXY-5-METHYL-CYCLOPENTYLCARBAMOYL)5-PHENYL-PENTYL]-4-(3-PYRIDIN-3-YL-PROPIONYL)-PIPERAZINE-2-CARB OXYLIC ACID TERT-BUTYLAMIDE
SynonymsL-738,317
Systematic Name (OpenEye OEToolkits)(1S,2S)-N-tert-butyl-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R,5S)-2-hydroxy-5-methyl-cyclopentyl]amino]-5-oxo-4-(phenylmethyl)pentyl]-4-(3-pyridin-3-ylpropanoyl)piperazine-2-carboxamide
FormulaC35 H51 N5 O5
Molecular Weight621.81
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(NC1C(C)CCC1O)C(Cc2ccccc2)CC(O)CN4C(C(=O)NC(C)(C)C)CN(C(=O)CCc3cccnc3)CC4
SMILESCACTVS3.341C[CH]1CC[CH](O)[CH]1NC(=O)[CH](C[CH](O)CN2CCN(C[CH]2C(=O)NC(C)(C)C)C(=O)CCc3cccnc3)Cc4ccccc4
SMILESOpenEye OEToolkits1.5.0CC1CCC(C1NC(=O)C(Cc2ccccc2)CC(CN3CCN(CC3C(=O)NC(C)(C)C)C(=O)CCc4cccnc4)O)O
Canonical SMILESCACTVS3.341 C[C@H]1CC[C@@H](O)[C@H]1NC(=O)[C@@H](C[C@H](O)CN2CCN(C[C@H]2C(=O)NC(C)(C)C)C(=O)CCc3cccnc3)Cc4ccccc4
Canonical SMILESOpenEye OEToolkits1.5.0 C[C@H]1CC[C@H]([C@H]1NC(=O)[C@H](Cc2ccccc2)C[C@@H](C[N@@]3CCN(C[C@H]3C(=O)NC(C)(C)C)C(=O)CCc4cccnc4)O)O
InChIInChI1.03 InChI=1S/C35H51N5O5/c1-24-12-14-30(42)32(24)37-33(44)27(19-25-9-6-5-7-10-25)20-28(41)22-39-17-18-40(23-29(39)34(45)38-35(2,3)4)31(43)15-13-26-11-8-16-36-21-26/h5-11,16,21,24,27-30,32,41-42H,12-15,17-20,22-23H2,1-4H3,(H,37,44)(H,38,45)/t24-,27+,28-,29-,30+,32-/m0/s1
InChIKeyInChI1.03 ITUWYDLENJLLBB-FJPQDTJVSA-N

Related Resource References

Resource NameReference
PubChem 449311