ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[(2S)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]hept-2-enoate

C36H42N4O7 — CID 6478277

IUPACethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[(2S)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]hept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C36H42N4O7/c1-2-46-33(42)23-20-29(19-22-32(37)41)38-35(44)31(24-27-14-8-4-9-15-27)39-34(43)30(21-18-26-12-6-3-7-13-26)40-36(45)47-25-28-16-10-5-11-17-28/h3-17,20,23,29-31H,2,18-19,21-22,24-25H2,1H3,(H2,37,41)(H,38,44)(H,39,43)(H,40,45)/b23-20+/t29-,30-,31-/m0/s1
InChIKeyKHZDXQCCLCDOSX-GZAFEENDSA-N
MW642.75 g/mol
LogP3.51
Rot. Bonds18

About ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[(2S)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]hept-2-enoate

ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[(2S)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]hept-2-enoate (PubChem CID 6478277) has the molecular formula C36H42N4O7 and a molecular weight of 642.75 g/mol. Its IUPAC name is ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[(2S)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]hept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[(2S)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]hept-2-enoate
PubChem CID6478277
Molecular FormulaC36H42N4O7
Molecular Weight642.75 g/mol
Exact Mass642.31
IUPAC Nameethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[(2S)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]hept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C36H42N4O7/c1-2-46-33(42)23-20-29(19-22-32(37)41)38-35(44)31(24-27-14-8-4-9-15-27)39-34(43)30(21-18-26-12-6-3-7-13-26)40-36(45)47-25-28-16-10-5-11-17-28/h3-17,20,23,29-31H,2,18-19,21-22,24-25H2,1H3,(H2,37,41)(H,38,44)(H,39,43)(H,40,45)/b23-20+/t29-,30-,31-/m0/s1
InChIKeyKHZDXQCCLCDOSX-GZAFEENDSA-N
XLogP3.51
TPSA165.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.75
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[(2S)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]hept-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[(2S)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]hept-2-enoate?
The IUPAC name of ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[(2S)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]hept-2-enoate (CID 6478277) is ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[(2S)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]hept-2-enoate.
What is the SMILES notation for ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[(2S)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]hept-2-enoate?
The canonical SMILES for ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[(2S)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]hept-2-enoate is CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[(2S)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]hept-2-enoate?
The InChIKey is KHZDXQCCLCDOSX-GZAFEENDSA-N. The full InChI is InChI=1S/C36H42N4O7/c1-2-46-33(42)23-20-29(19-22-32(37)41)38-35(44)31(24-27-14-8-4-9-15-27)39-34(43)30(21-18-26-12-6-3-7-13-26)40-36(45)47-25-28-16-10-5-11-17-28/h3-17,20,23,29-31H,2,18-19,21-22,24-25H2,1H3,(H2,37,41)(H,38,44)(H,39,43)(H,40,45)/b23-20+/t29-,30-,31-/m0/s1.
What are the key properties of ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[(2S)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]hept-2-enoate?
ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[(2S)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]hept-2-enoate has a molecular weight of 642.75 g/mol, XLogP of 3.51, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[(2S)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]hept-2-enoate is sourced from PubChem (CID 6478277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).