methyl (E,4S)-6-phenyl-4-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hex-2-enoate

C30H32N2O5 — CID 59907274

IUPACmethyl (E,4S)-6-phenyl-4-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hex-2-enoate
SMILESCOC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C30H32N2O5/c1-36-28(33)20-19-26(18-17-23-11-5-2-6-12-23)31-29(34)27(21-24-13-7-3-8-14-24)32-30(35)37-22-25-15-9-4-10-16-25/h2-16,19-20,26-27H,17-18,21-22H2,1H3,(H,31,34)(H,32,35)/b20-19+/t26-,27-/m0/s1
InChIKeyRHWTYMNVPRIKLZ-PDLUNHRISA-N
MW500.60 g/mol
LogP4.37
Rot. Bonds12

About methyl (E,4S)-6-phenyl-4-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hex-2-enoate

methyl (E,4S)-6-phenyl-4-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hex-2-enoate (PubChem CID 59907274) has the molecular formula C30H32N2O5 and a molecular weight of 500.60 g/mol. Its IUPAC name is methyl (E,4S)-6-phenyl-4-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hex-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S)-6-phenyl-4-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hex-2-enoate
PubChem CID59907274
Molecular FormulaC30H32N2O5
Molecular Weight500.60 g/mol
Exact Mass500.23
IUPAC Namemethyl (E,4S)-6-phenyl-4-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hex-2-enoate
SMILESCOC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C30H32N2O5/c1-36-28(33)20-19-26(18-17-23-11-5-2-6-12-23)31-29(34)27(21-24-13-7-3-8-14-24)32-30(35)37-22-25-15-9-4-10-16-25/h2-16,19-20,26-27H,17-18,21-22H2,1H3,(H,31,34)(H,32,35)/b20-19+/t26-,27-/m0/s1
InChIKeyRHWTYMNVPRIKLZ-PDLUNHRISA-N
XLogP4.37
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (E,4S)-6-phenyl-4-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hex-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E,4S)-6-phenyl-4-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hex-2-enoate?
The IUPAC name of methyl (E,4S)-6-phenyl-4-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hex-2-enoate (CID 59907274) is methyl (E,4S)-6-phenyl-4-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hex-2-enoate.
What is the SMILES notation for methyl (E,4S)-6-phenyl-4-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hex-2-enoate?
The canonical SMILES for methyl (E,4S)-6-phenyl-4-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hex-2-enoate is COC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (E,4S)-6-phenyl-4-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hex-2-enoate?
The InChIKey is RHWTYMNVPRIKLZ-PDLUNHRISA-N. The full InChI is InChI=1S/C30H32N2O5/c1-36-28(33)20-19-26(18-17-23-11-5-2-6-12-23)31-29(34)27(21-24-13-7-3-8-14-24)32-30(35)37-22-25-15-9-4-10-16-25/h2-16,19-20,26-27H,17-18,21-22H2,1H3,(H,31,34)(H,32,35)/b20-19+/t26-,27-/m0/s1.
What are the key properties of methyl (E,4S)-6-phenyl-4-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hex-2-enoate?
methyl (E,4S)-6-phenyl-4-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hex-2-enoate has a molecular weight of 500.60 g/mol, XLogP of 4.37, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S)-6-phenyl-4-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hex-2-enoate is sourced from PubChem (CID 59907274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).