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

C31H33FN4O7 — CID 6477655

IUPACethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-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)cc1)n1cccc(NC(=O)OCc2ccccc2)c1=O
InChIInChI=1S/C31H33FN4O7/c1-2-42-28(38)17-15-24(14-16-27(33)37)34-29(39)26(19-21-10-12-23(32)13-11-21)36-18-6-9-25(30(36)40)35-31(41)43-20-22-7-4-3-5-8-22/h3-13,15,17-18,24,26H,2,14,16,19-20H2,1H3,(H2,33,37)(H,34,39)(H,35,41)/b17-15+/t24-,26-/m0/s1
InChIKeyLFISDUDYQBWOKG-FIWUVGJJSA-N
MW592.62 g/mol
LogP3.39
Rot. Bonds14

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

ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoyl]amino]-7-oxohept-2-enoate (PubChem CID 6477655) has the molecular formula C31H33FN4O7 and a molecular weight of 592.62 g/mol. Its IUPAC name is ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoyl]amino]-7-oxohept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoyl]amino]-7-oxohept-2-enoate
PubChem CID6477655
Molecular FormulaC31H33FN4O7
Molecular Weight592.62 g/mol
Exact Mass592.23
IUPAC Nameethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-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)cc1)n1cccc(NC(=O)OCc2ccccc2)c1=O
InChIInChI=1S/C31H33FN4O7/c1-2-42-28(38)17-15-24(14-16-27(33)37)34-29(39)26(19-21-10-12-23(32)13-11-21)36-18-6-9-25(30(36)40)35-31(41)43-20-22-7-4-3-5-8-22/h3-13,15,17-18,24,26H,2,14,16,19-20H2,1H3,(H2,33,37)(H,34,39)(H,35,41)/b17-15+/t24-,26-/m0/s1
InChIKeyLFISDUDYQBWOKG-FIWUVGJJSA-N
XLogP3.39
TPSA158.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.62
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-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-(4-fluorophenyl)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoyl]amino]-7-oxohept-2-enoate (CID 6477655) is ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-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)cc1)n1cccc(NC(=O)OCc2ccccc2)c1=O.
What is the InChIKey of ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoyl]amino]-7-oxohept-2-enoate?
The InChIKey is LFISDUDYQBWOKG-FIWUVGJJSA-N. The full InChI is InChI=1S/C31H33FN4O7/c1-2-42-28(38)17-15-24(14-16-27(33)37)34-29(39)26(19-21-10-12-23(32)13-11-21)36-18-6-9-25(30(36)40)35-31(41)43-20-22-7-4-3-5-8-22/h3-13,15,17-18,24,26H,2,14,16,19-20H2,1H3,(H2,33,37)(H,34,39)(H,35,41)/b17-15+/t24-,26-/m0/s1.
What are the key properties of ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoyl]amino]-7-oxohept-2-enoate?
ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoyl]amino]-7-oxohept-2-enoate has a molecular weight of 592.62 g/mol, XLogP of 3.39, 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-(4-fluorophenyl)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoyl]amino]-7-oxohept-2-enoate is sourced from PubChem (CID 6477655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).