ethyl (E,4S)-7-amino-4-[[(2S)-3-(3,4-difluorophenyl)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoyl]amino]-7-oxohept-2-enoate

C31H32F2N4O7 — CID 6477656

IUPACethyl (E,4S)-7-amino-4-[[(2S)-3-(3,4-difluorophenyl)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoyl]amino]-7-oxohept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(F)c(F)c1)n1cccc(NC(=O)OCc2ccccc2)c1=O
InChIInChI=1S/C31H32F2N4O7/c1-2-43-28(39)15-12-22(11-14-27(34)38)35-29(40)26(18-21-10-13-23(32)24(33)17-21)37-16-6-9-25(30(37)41)36-31(42)44-19-20-7-4-3-5-8-20/h3-10,12-13,15-17,22,26H,2,11,14,18-19H2,1H3,(H2,34,38)(H,35,40)(H,36,42)/b15-12+/t22-,26-/m0/s1
InChIKeyHUZHVMMUEFXPIC-OXCMXQHTSA-N
MW610.61 g/mol
LogP3.53
Rot. Bonds14

About ethyl (E,4S)-7-amino-4-[[(2S)-3-(3,4-difluorophenyl)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoyl]amino]-7-oxohept-2-enoate

ethyl (E,4S)-7-amino-4-[[(2S)-3-(3,4-difluorophenyl)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoyl]amino]-7-oxohept-2-enoate (PubChem CID 6477656) has the molecular formula C31H32F2N4O7 and a molecular weight of 610.61 g/mol. Its IUPAC name is ethyl (E,4S)-7-amino-4-[[(2S)-3-(3,4-difluorophenyl)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoyl]amino]-7-oxohept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-7-amino-4-[[(2S)-3-(3,4-difluorophenyl)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoyl]amino]-7-oxohept-2-enoate
PubChem CID6477656
Molecular FormulaC31H32F2N4O7
Molecular Weight610.61 g/mol
Exact Mass610.22
IUPAC Nameethyl (E,4S)-7-amino-4-[[(2S)-3-(3,4-difluorophenyl)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoyl]amino]-7-oxohept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(F)c(F)c1)n1cccc(NC(=O)OCc2ccccc2)c1=O
InChIInChI=1S/C31H32F2N4O7/c1-2-43-28(39)15-12-22(11-14-27(34)38)35-29(40)26(18-21-10-13-23(32)24(33)17-21)37-16-6-9-25(30(37)41)36-31(42)44-19-20-7-4-3-5-8-20/h3-10,12-13,15-17,22,26H,2,11,14,18-19H2,1H3,(H2,34,38)(H,35,40)(H,36,42)/b15-12+/t22-,26-/m0/s1
InChIKeyHUZHVMMUEFXPIC-OXCMXQHTSA-N
XLogP3.53
TPSA158.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.61
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (E,4S)-7-amino-4-[[(2S)-3-(3,4-difluorophenyl)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoyl]amino]-7-oxohept-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

Mdl 201053
CID 122019
(1-(1-Methyl-4,5-Dioxo-Pent-2-Enylcarbamoyl)-2-Phenyl-Ethyl)-Carbamic Acid Benzyl Ester
CID 5287438
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
ethyl (2E,4S)-4-[(2S)-2-[(2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido]-4-methylpentanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 11444522
Cathepsin L Inhibitor I
CID 16760359
Ethyl ((2-(((benzyloxy)carbonyl)amino)-3-phenylpropanoyl)amino)acetate
CID 381816
Ethyl ((benzyloxy)carbonyl)-L-phenylalanylglycinate
CID 12628842
Peptidyl ene diones, COOEt
CID 10983274
aza-peptide Michael acceptor, 5x
CID 24825299
Cbz-Ala-Val-Leu-Phe-CF3
CID 73350244
Z-Phe-DL-Ala-fluoromethylketone
CID 6915837

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-7-amino-4-[[(2S)-3-(3,4-difluorophenyl)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoyl]amino]-7-oxohept-2-enoate?
The IUPAC name of ethyl (E,4S)-7-amino-4-[[(2S)-3-(3,4-difluorophenyl)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoyl]amino]-7-oxohept-2-enoate (CID 6477656) is ethyl (E,4S)-7-amino-4-[[(2S)-3-(3,4-difluorophenyl)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoyl]amino]-7-oxohept-2-enoate.
What is the SMILES notation for ethyl (E,4S)-7-amino-4-[[(2S)-3-(3,4-difluorophenyl)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoyl]amino]-7-oxohept-2-enoate?
The canonical SMILES for ethyl (E,4S)-7-amino-4-[[(2S)-3-(3,4-difluorophenyl)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoyl]amino]-7-oxohept-2-enoate is CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(F)c(F)c1)n1cccc(NC(=O)OCc2ccccc2)c1=O.
What is the InChIKey of ethyl (E,4S)-7-amino-4-[[(2S)-3-(3,4-difluorophenyl)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoyl]amino]-7-oxohept-2-enoate?
The InChIKey is HUZHVMMUEFXPIC-OXCMXQHTSA-N. The full InChI is InChI=1S/C31H32F2N4O7/c1-2-43-28(39)15-12-22(11-14-27(34)38)35-29(40)26(18-21-10-13-23(32)24(33)17-21)37-16-6-9-25(30(37)41)36-31(42)44-19-20-7-4-3-5-8-20/h3-10,12-13,15-17,22,26H,2,11,14,18-19H2,1H3,(H2,34,38)(H,35,40)(H,36,42)/b15-12+/t22-,26-/m0/s1.
What are the key properties of ethyl (E,4S)-7-amino-4-[[(2S)-3-(3,4-difluorophenyl)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoyl]amino]-7-oxohept-2-enoate?
ethyl (E,4S)-7-amino-4-[[(2S)-3-(3,4-difluorophenyl)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoyl]amino]-7-oxohept-2-enoate has a molecular weight of 610.61 g/mol, XLogP of 3.53, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-7-amino-4-[[(2S)-3-(3,4-difluorophenyl)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoyl]amino]-7-oxohept-2-enoate is sourced from PubChem (CID 6477656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).