X71

tert-butyl [(2S)-1-{[(2R)-2-benzyl-3-oxo-3-{[3-(pyridin-3-yl)propyl]amino}propyl]sulfanyl}-3-phenylpropan-2-yl]carbamate

Created: 2020-12-01
Last modified:  2021-01-20

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count80
Chiral Atom Count2
Bond Count82
Aromatic Bond Count18
2D diagram of X71
Toggle HydrogenToggle Labels

Chemical Component Summary

Nametert-butyl [(2S)-1-{[(2R)-2-benzyl-3-oxo-3-{[3-(pyridin-3-yl)propyl]amino}propyl]sulfanyl}-3-phenylpropan-2-yl]carbamate
Systematic Name (OpenEye OEToolkits)~{tert}-butyl ~{N}-[(2~{S})-1-[(2~{R})-3-oxidanylidene-2-(phenylmethyl)-3-(3-pyridin-3-ylpropylamino)propyl]sulfanyl-3-phenyl-propan-2-yl]carbamate
FormulaC32 H41 N3 O3 S
Molecular Weight547.751
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C(c1ccccc1)C(C(=O)NCCCc2cnccc2)CSCC(NC(OC(C)(C)C)=O)Cc3ccccc3
SMILESCACTVS3.385CC(C)(C)OC(=O)N[CH](CSC[CH](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3ccccc3
SMILESOpenEye OEToolkits2.0.7CC(C)(C)OC(=O)NC(Cc1ccccc1)CSCC(Cc2ccccc2)C(=O)NCCCc3cccnc3
Canonical SMILESCACTVS3.385 CC(C)(C)OC(=O)N[C@H](CSC[C@H](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3ccccc3
Canonical SMILESOpenEye OEToolkits2.0.7 CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)CSC[C@H](Cc2ccccc2)C(=O)NCCCc3cccnc3
InChIInChI1.03 InChI=1S/C32H41N3O3S/c1-32(2,3)38-31(37)35-29(21-26-14-8-5-9-15-26)24-39-23-28(20-25-12-6-4-7-13-25)30(36)34-19-11-17-27-16-10-18-33-22-27/h4-10,12-16,18,22,28-29H,11,17,19-21,23-24H2,1-3H3,(H,34,36)(H,35,37)/t28-,29-/m0/s1
InChIKeyInChI1.03 BNWPKAULGXNAGV-VMPREFPWSA-N

Related Resource References

Resource NameReference
PubChem 155295780