ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate

C50H54N4O7S — CID 10700778

IUPACethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCSC)NC(=O)OCc1ccccc1
InChIInChI=1S/C50H54N4O7S/c1-3-60-46(56)32-30-42(29-31-45(55)54-50(39-23-13-6-14-24-39,40-25-15-7-16-26-40)41-27-17-8-18-28-41)51-48(58)44(35-37-19-9-4-10-20-37)52-47(57)43(33-34-62-2)53-49(59)61-36-38-21-11-5-12-22-38/h4-28,30,32,42-44H,3,29,31,33-36H2,1-2H3,(H,51,58)(H,52,57)(H,53,59)(H,54,55)/b32-30+/t42-,43-,44-/m0/s1
InChIKeyUQMWTTSCDQLSMT-TVZZAWFASA-N
MW855.07 g/mol
LogP7.25
Rot. Bonds22

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

ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate (PubChem CID 10700778) has the molecular formula C50H54N4O7S and a molecular weight of 855.07 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate
PubChem CID10700778
Molecular FormulaC50H54N4O7S
Molecular Weight855.07 g/mol
Exact Mass854.37
IUPAC Nameethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCSC)NC(=O)OCc1ccccc1
InChIInChI=1S/C50H54N4O7S/c1-3-60-46(56)32-30-42(29-31-45(55)54-50(39-23-13-6-14-24-39,40-25-15-7-16-26-40)41-27-17-8-18-28-41)51-48(58)44(35-37-19-9-4-10-20-37)52-47(57)43(33-34-62-2)53-49(59)61-36-38-21-11-5-12-22-38/h4-28,30,32,42-44H,3,29,31,33-36H2,1-2H3,(H,51,58)(H,52,57)(H,53,59)(H,54,55)/b32-30+/t42-,43-,44-/m0/s1
InChIKeyUQMWTTSCDQLSMT-TVZZAWFASA-N
XLogP7.25
TPSA151.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.07
LogP ≤ 57.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (E,4S)-4-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate
CID 10653026
ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate
CID 10581057
2,2-dimethylpropyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate
CID 10700859
(E,4S)-7-ethoxy-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-5-enoic acid
CID 6478234
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
CID 6478282
benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-1-(2,3-dihydroindol-1-yl)-1,7-dioxo-7-(tritylamino)hept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10819586
ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-ethoxyphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate
CID 6478255
benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-1-(5-bromo-2,3-dihydroindol-1-yl)-1,7-dioxo-7-(tritylamino)hept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10796035
benzyl N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 92960158
(2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 26793384
(2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 69153218
benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-1-[6-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]-1,7-dioxo-7-(tritylamino)hept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10748546

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate (CID 10700778) is ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate is CCOC(=O)/C=C/[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCSC)NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate?
The InChIKey is UQMWTTSCDQLSMT-TVZZAWFASA-N. The full InChI is InChI=1S/C50H54N4O7S/c1-3-60-46(56)32-30-42(29-31-45(55)54-50(39-23-13-6-14-24-39,40-25-15-7-16-26-40)41-27-17-8-18-28-41)51-48(58)44(35-37-19-9-4-10-20-37)52-47(57)43(33-34-62-2)53-49(59)61-36-38-21-11-5-12-22-38/h4-28,30,32,42-44H,3,29,31,33-36H2,1-2H3,(H,51,58)(H,52,57)(H,53,59)(H,54,55)/b32-30+/t42-,43-,44-/m0/s1.
What are the key properties of ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate?
ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate has a molecular weight of 855.07 g/mol, XLogP of 7.25, 22 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate is sourced from PubChem (CID 10700778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).