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

C35H40N4O7S — CID 6478275

IUPACethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoyl]amino]propanoyl]amino]hept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CSc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C35H40N4O7S/c1-2-45-32(41)21-19-27(18-20-31(36)40)37-33(42)29(22-25-12-6-3-7-13-25)38-34(43)30(24-47-28-16-10-5-11-17-28)39-35(44)46-23-26-14-8-4-9-15-26/h3-17,19,21,27,29-30H,2,18,20,22-24H2,1H3,(H2,36,40)(H,37,42)(H,38,43)(H,39,44)/b21-19+/t27-,29-,30-/m0/s1
InChIKeyZTWSTGVBOFPTAB-RZZVMLIJSA-N
MW660.79 g/mol
LogP3.67
Rot. Bonds18

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

ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoyl]amino]propanoyl]amino]hept-2-enoate (PubChem CID 6478275) has the molecular formula C35H40N4O7S and a molecular weight of 660.79 g/mol. Its IUPAC name is ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoyl]amino]propanoyl]amino]hept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoyl]amino]propanoyl]amino]hept-2-enoate
PubChem CID6478275
Molecular FormulaC35H40N4O7S
Molecular Weight660.79 g/mol
Exact Mass660.26
IUPAC Nameethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoyl]amino]propanoyl]amino]hept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CSc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C35H40N4O7S/c1-2-45-32(41)21-19-27(18-20-31(36)40)37-33(42)29(22-25-12-6-3-7-13-25)38-34(43)30(24-47-28-16-10-5-11-17-28)39-35(44)46-23-26-14-8-4-9-15-26/h3-17,19,21,27,29-30H,2,18,20,22-24H2,1H3,(H2,36,40)(H,37,42)(H,38,43)(H,39,44)/b21-19+/t27-,29-,30-/m0/s1
InChIKeyZTWSTGVBOFPTAB-RZZVMLIJSA-N
XLogP3.67
TPSA165.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.79
LogP ≤ 53.67
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-7-oxo-4-[[(2S)-3-phenyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoyl]amino]propanoyl]amino]hept-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

[(S)-1-((2S,3R)-2-Benzenesulfonyl-4-oxo-azetidin-3-ylcarbamoyl)-2-phenyl-ethyl]-carbamic acid benzyl ester
CID 10346121
[(S)-1-((3R,4S)-2-Oxo-4-phenylsulfanyl-azetidin-3-ylcarbamoyl)-2-phenyl-ethyl]-carbamic acid benzyl ester
CID 10457653
4-[2-(3-Benzyloxycarbonylamino-2-oxo-2H-pyridin-1-yl)-3-phenyl-propionylamino]-6-carbamoyl-hex-2-enoic acid ethyl ester
CID 6476825
4-[2-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamino)-3-phenyl-propionylamino]-6-carbamoyl-hex-2-enoic acid ethyl ester
CID 6476901
(E)-(S)-4-[(S)-2-((S)-2-Benzyloxycarbonylamino-4-methyl-pentanoylamino)-3-phenyl-propionylamino]-5-((S)-2-oxo-piperidin-3-yl)-pent-2-enoic acid ethyl ester
CID 6478226
ethyl (2E,4S)-4-[(2S)-2-[(2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido]-3-phenylpropanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 6478229
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(benzyloxycarbonylamino)-3-methyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-7-oxo-hept-2-enoate
CID 6478266
Cbz-Ile-Phe-Ala-LeuVSMe
CID 11534772
Cbz-Ile-hPhe-Ala-LeuVSMe
CID 11714476
{1-[1-Benzyl-2-oxo-3-(3-phenyl-propylsulfanyl)-propylcarbamoyl]-3-methyl-butyl}-carbamic acid benzyl ester
CID 11071803
benzyl N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 137647008
CID 137651934
CID 137651934

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoyl]amino]propanoyl]amino]hept-2-enoate?
The IUPAC name of ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoyl]amino]propanoyl]amino]hept-2-enoate (CID 6478275) is ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoyl]amino]propanoyl]amino]hept-2-enoate.
What is the SMILES notation for ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoyl]amino]propanoyl]amino]hept-2-enoate?
The canonical SMILES for ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoyl]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](CSc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoyl]amino]propanoyl]amino]hept-2-enoate?
The InChIKey is ZTWSTGVBOFPTAB-RZZVMLIJSA-N. The full InChI is InChI=1S/C35H40N4O7S/c1-2-45-32(41)21-19-27(18-20-31(36)40)37-33(42)29(22-25-12-6-3-7-13-25)38-34(43)30(24-47-28-16-10-5-11-17-28)39-35(44)46-23-26-14-8-4-9-15-26/h3-17,19,21,27,29-30H,2,18,20,22-24H2,1H3,(H2,36,40)(H,37,42)(H,38,43)(H,39,44)/b21-19+/t27-,29-,30-/m0/s1.
What are the key properties of ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoyl]amino]propanoyl]amino]hept-2-enoate?
ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoyl]amino]propanoyl]amino]hept-2-enoate has a molecular weight of 660.79 g/mol, XLogP of 3.67, 18 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-7-oxo-4-[[(2S)-3-phenyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoyl]amino]propanoyl]amino]hept-2-enoate is sourced from PubChem (CID 6478275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).