[(3S)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl] 2,6-bis(trifluoromethyl)benzoate

C30H26F6N2O6 — CID 15017761

IUPAC[(3S)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl] 2,6-bis(trifluoromethyl)benzoate
SMILESC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/C30H26F6N2O6/c1-18(24(39)17-43-27(41)25-21(29(31,32)33)13-8-14-22(25)30(34,35)36)37-26(40)23(15-19-9-4-2-5-10-19)38-28(42)44-16-20-11-6-3-7-12-20/h2-14,18,23H,15-17H2,1H3,(H,37,40)(H,38,42)/t18-,23-/m0/s1
InChIKeyFAFAFAUHAPMFAH-MBSDFSHPSA-N
MW624.53 g/mol
LogP5.49
Rot. Bonds11

About [(3S)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl] 2,6-bis(trifluoromethyl)benzoate

[(3S)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl] 2,6-bis(trifluoromethyl)benzoate (PubChem CID 15017761) has the molecular formula C30H26F6N2O6 and a molecular weight of 624.53 g/mol. Its IUPAC name is [(3S)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl] 2,6-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(3S)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl] 2,6-bis(trifluoromethyl)benzoate
PubChem CID15017761
Molecular FormulaC30H26F6N2O6
Molecular Weight624.53 g/mol
Exact Mass624.17
IUPAC Name[(3S)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl] 2,6-bis(trifluoromethyl)benzoate
SMILESC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/C30H26F6N2O6/c1-18(24(39)17-43-27(41)25-21(29(31,32)33)13-8-14-22(25)30(34,35)36)37-26(40)23(15-19-9-4-2-5-10-19)38-28(42)44-16-20-11-6-3-7-12-20/h2-14,18,23H,15-17H2,1H3,(H,37,40)(H,38,42)/t18-,23-/m0/s1
InChIKeyFAFAFAUHAPMFAH-MBSDFSHPSA-N
XLogP5.49
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.53
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Cathepsin L Inhibitor I
CID 16760359
L-Valinamide, N-((phenylmethoxy)carbonyl)glycyl-N-(3,3-difluoro-2-oxo-5-phenyl-1-(phenylmethyl)pentyl)-, (S)-
CID 452985
Z-LG-AOMK 9c
CID 643624
Z-FR-AMOK 9b
CID 643625
AC-YFG-AMOK 10a
CID 643626
Peptidyl ene diones, COOEt
CID 10983274
N-(N'-Benzyloxycarbonyl-asparaginyl)-2-amino-4,4-difluoro-1,6-diphenyl-3-hexanone
CID 452981
Z-FF-Fmk
CID 11705307
Z-FG-AOMK 9a
CID 72699260
2-[[1-[(2-Ethoxy-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]prop-2-enyl 2,6-bis(trifluoromethyl)benzoate
CID 56945839
Carbamic acid, (1-(((3,3-difluoro-2-oxo-5-phenyl-1-(phenylmethyl)pentyl)amino)carbonyl)-2-methylpropyl)-, phenylmethyl ester, (S-(R*,R*))-
CID 452978
[2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl] 2,6-dimethylbenzoate
CID 643623

Frequently Asked Questions

What is the IUPAC name of [(3S)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl] 2,6-bis(trifluoromethyl)benzoate?
The IUPAC name of [(3S)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl] 2,6-bis(trifluoromethyl)benzoate (CID 15017761) is [(3S)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl] 2,6-bis(trifluoromethyl)benzoate.
What is the SMILES notation for [(3S)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl] 2,6-bis(trifluoromethyl)benzoate?
The canonical SMILES for [(3S)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl] 2,6-bis(trifluoromethyl)benzoate is C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F.
What is the InChIKey of [(3S)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl] 2,6-bis(trifluoromethyl)benzoate?
The InChIKey is FAFAFAUHAPMFAH-MBSDFSHPSA-N. The full InChI is InChI=1S/C30H26F6N2O6/c1-18(24(39)17-43-27(41)25-21(29(31,32)33)13-8-14-22(25)30(34,35)36)37-26(40)23(15-19-9-4-2-5-10-19)38-28(42)44-16-20-11-6-3-7-12-20/h2-14,18,23H,15-17H2,1H3,(H,37,40)(H,38,42)/t18-,23-/m0/s1.
What are the key properties of [(3S)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl] 2,6-bis(trifluoromethyl)benzoate?
[(3S)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl] 2,6-bis(trifluoromethyl)benzoate has a molecular weight of 624.53 g/mol, XLogP of 5.49, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl] 2,6-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 15017761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).