ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-5-phenylpent-2-enoate

C35H40FN3O6 — CID 15959299

IUPACethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-5-phenylpent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C35H40FN3O6/c1-4-44-31(40)20-19-29(21-25-11-7-5-8-12-25)37-33(41)30(22-26-15-17-28(36)18-16-26)38-34(42)32(24(2)3)39-35(43)45-23-27-13-9-6-10-14-27/h5-20,24,29-30,32H,4,21-23H2,1-3H3,(H,37,41)(H,38,42)(H,39,43)/b20-19+/t29-,30+,32+/m1/s1
InChIKeyVFODSYFBKHPECI-LFILEMNHSA-N
MW617.72 g/mol
LogP4.65
Rot. Bonds15

About ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-5-phenylpent-2-enoate

ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-5-phenylpent-2-enoate (PubChem CID 15959299) has the molecular formula C35H40FN3O6 and a molecular weight of 617.72 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-5-phenylpent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-5-phenylpent-2-enoate
PubChem CID15959299
Molecular FormulaC35H40FN3O6
Molecular Weight617.72 g/mol
Exact Mass617.29
IUPAC Nameethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-5-phenylpent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C35H40FN3O6/c1-4-44-31(40)20-19-29(21-25-11-7-5-8-12-25)37-33(41)30(22-26-15-17-28(36)18-16-26)38-34(42)32(24(2)3)39-35(43)45-23-27-13-9-6-10-14-27/h5-20,24,29-30,32H,4,21-23H2,1-3H3,(H,37,41)(H,38,42)(H,39,43)/b20-19+/t29-,30+,32+/m1/s1
InChIKeyVFODSYFBKHPECI-LFILEMNHSA-N
XLogP4.65
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.72
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-5-phenylpent-2-enoate with MolForge

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Related Compounds

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CID 5287438
N-((Phenylmethoxy)carbonyl)-L-phenylalanyl-L-phenylalanine
CID 114619
Z-Phe-Leu-OH
CID 7272330
aza-peptide Michael acceptor, 5o
CID 24825290
(S)-benzyl 1-(2-cyano-1-methyl-2-phenethylhydrazinyl)-1-oxo-3-phenylpropan-2-ylcarbamate
CID 24898028
Z-FA-Fmk
CID 5311161
ethyl (2E,4S)-4-[(2S)-2-[(2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido]-3-phenylpropanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 6478229
[(R)-2-(2-Fluoro-phenyl)-1-methyl-1-(7-ureido-heptylcarbamoyl)-ethyl]-carbamic acid (S)-2-methyl-1-phenyl-propyl ester
CID 9914897
ethyl (2E,4S)-4-[(2S)-2-[(2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido]-4-methylpentanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
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Cathepsin L Inhibitor I
CID 16760359

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-5-phenylpent-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-5-phenylpent-2-enoate (CID 15959299) is ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-5-phenylpent-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-5-phenylpent-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-5-phenylpent-2-enoate is CCOC(=O)/C=C/[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-5-phenylpent-2-enoate?
The InChIKey is VFODSYFBKHPECI-LFILEMNHSA-N. The full InChI is InChI=1S/C35H40FN3O6/c1-4-44-31(40)20-19-29(21-25-11-7-5-8-12-25)37-33(41)30(22-26-15-17-28(36)18-16-26)38-34(42)32(24(2)3)39-35(43)45-23-27-13-9-6-10-14-27/h5-20,24,29-30,32H,4,21-23H2,1-3H3,(H,37,41)(H,38,42)(H,39,43)/b20-19+/t29-,30+,32+/m1/s1.
What are the key properties of ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-5-phenylpent-2-enoate?
ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-5-phenylpent-2-enoate has a molecular weight of 617.72 g/mol, XLogP of 4.65, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-5-phenylpent-2-enoate is sourced from PubChem (CID 15959299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).