ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate

C36H42N4O7S — CID 6478276

IUPACethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CSCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C36H42N4O7S/c1-2-46-33(42)21-19-29(18-20-32(37)41)38-34(43)30(22-26-12-6-3-7-13-26)39-35(44)31(25-48-24-28-16-10-5-11-17-28)40-36(45)47-23-27-14-8-4-9-15-27/h3-17,19,21,29-31H,2,18,20,22-25H2,1H3,(H2,37,41)(H,38,43)(H,39,44)(H,40,45)/b21-19+/t29-,30-,31-/m0/s1
InChIKeyBZVSPSRKSYRAPN-FIHJBQEISA-N
MW674.82 g/mol
LogP3.81
Rot. Bonds19

About ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate

ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate (PubChem CID 6478276) has the molecular formula C36H42N4O7S and a molecular weight of 674.82 g/mol. Its IUPAC name is ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
PubChem CID6478276
Molecular FormulaC36H42N4O7S
Molecular Weight674.82 g/mol
Exact Mass674.28
IUPAC Nameethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CSCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C36H42N4O7S/c1-2-46-33(42)21-19-29(18-20-32(37)41)38-34(43)30(22-26-12-6-3-7-13-26)39-35(44)31(25-48-24-28-16-10-5-11-17-28)40-36(45)47-23-27-14-8-4-9-15-27/h3-17,19,21,29-31H,2,18,20,22-25H2,1H3,(H2,37,41)(H,38,43)(H,39,44)(H,40,45)/b21-19+/t29-,30-,31-/m0/s1
InChIKeyBZVSPSRKSYRAPN-FIHJBQEISA-N
XLogP3.81
TPSA165.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.82
LogP ≤ 53.81
H-Bond Donors ≤ 54
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)-2-[[(2R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?
The IUPAC name of ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate (CID 6478276) is ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate.
What is the SMILES notation for ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?
The canonical SMILES for ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate is CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CSCc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?
The InChIKey is BZVSPSRKSYRAPN-FIHJBQEISA-N. The full InChI is InChI=1S/C36H42N4O7S/c1-2-46-33(42)21-19-29(18-20-32(37)41)38-34(43)30(22-26-12-6-3-7-13-26)39-35(44)31(25-48-24-28-16-10-5-11-17-28)40-36(45)47-23-27-14-8-4-9-15-27/h3-17,19,21,29-31H,2,18,20,22-25H2,1H3,(H2,37,41)(H,38,43)(H,39,44)(H,40,45)/b21-19+/t29-,30-,31-/m0/s1.
What are the key properties of ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate?
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate has a molecular weight of 674.82 g/mol, XLogP of 3.81, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate is sourced from PubChem (CID 6478276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).