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

C35H40N4O7 — CID 6478274

IUPACethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]hept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C35H40N4O7/c1-2-45-32(41)21-19-28(18-20-31(36)40)37-33(42)29(22-25-12-6-3-7-13-25)38-34(43)30(23-26-14-8-4-9-15-26)39-35(44)46-24-27-16-10-5-11-17-27/h3-17,19,21,28-30H,2,18,20,22-24H2,1H3,(H2,36,40)(H,37,42)(H,38,43)(H,39,44)/b21-19+/t28-,29-,30-/m0/s1
InChIKeyQASQDGRNURIJLO-AAJYTJHQSA-N
MW628.73 g/mol
LogP3.12
Rot. Bonds17

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

ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]hept-2-enoate (PubChem CID 6478274) has the molecular formula C35H40N4O7 and a molecular weight of 628.73 g/mol. Its IUPAC name is ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]hept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]hept-2-enoate
PubChem CID6478274
Molecular FormulaC35H40N4O7
Molecular Weight628.73 g/mol
Exact Mass628.29
IUPAC Nameethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]hept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C35H40N4O7/c1-2-45-32(41)21-19-28(18-20-31(36)40)37-33(42)29(22-25-12-6-3-7-13-25)38-34(43)30(23-26-14-8-4-9-15-26)39-35(44)46-24-27-16-10-5-11-17-27/h3-17,19,21,28-30H,2,18,20,22-24H2,1H3,(H2,36,40)(H,37,42)(H,38,43)(H,39,44)/b21-19+/t28-,29-,30-/m0/s1
InChIKeyQASQDGRNURIJLO-AAJYTJHQSA-N
XLogP3.12
TPSA165.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.73
LogP ≤ 53.12
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)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]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)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]hept-2-enoate?
The IUPAC name of ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]hept-2-enoate (CID 6478274) is ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]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)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]hept-2-enoate?
The canonical SMILES for ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]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](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]hept-2-enoate?
The InChIKey is QASQDGRNURIJLO-AAJYTJHQSA-N. The full InChI is InChI=1S/C35H40N4O7/c1-2-45-32(41)21-19-28(18-20-31(36)40)37-33(42)29(22-25-12-6-3-7-13-25)38-34(43)30(23-26-14-8-4-9-15-26)39-35(44)46-24-27-16-10-5-11-17-27/h3-17,19,21,28-30H,2,18,20,22-24H2,1H3,(H2,36,40)(H,37,42)(H,38,43)(H,39,44)/b21-19+/t28-,29-,30-/m0/s1.
What are the key properties of ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]hept-2-enoate?
ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]hept-2-enoate has a molecular weight of 628.73 g/mol, XLogP of 3.12, 17 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)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]hept-2-enoate is sourced from PubChem (CID 6478274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).