prop-2-enyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(tritylamino)pentanoyl]-(2-tritylsulfanylethyl)amino]benzoate

C70H61N3O6S — CID 71490232

IUPACprop-2-enyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(tritylamino)pentanoyl]-(2-tritylsulfanylethyl)amino]benzoate
SMILESC=CCOC(=O)c1ccc(N(CCSC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)[C@H](CCC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C70H61N3O6S/c1-2-48-78-67(76)51-41-43-58(44-42-51)73(47-49-80-70(55-31-15-6-16-32-55,56-33-17-7-18-34-56)57-35-19-8-20-36-57)66(75)64(71-68(77)79-50-63-61-39-23-21-37-59(61)60-38-22-24-40-62(60)63)45-46-65(74)72-69(52-25-9-3-10-26-52,53-27-11-4-12-28-53)54-29-13-5-14-30-54/h2-44,63-64H,1,45-50H2,(H,71,77)(H,72,74)/t64-/m0/s1
InChIKeyXQHBBMHJQGMVRZ-JVUALNACSA-N
MW1072.34 g/mol
LogP13.88
Rot. Bonds22

About prop-2-enyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(tritylamino)pentanoyl]-(2-tritylsulfanylethyl)amino]benzoate

prop-2-enyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(tritylamino)pentanoyl]-(2-tritylsulfanylethyl)amino]benzoate (PubChem CID 71490232) has the molecular formula C70H61N3O6S and a molecular weight of 1072.34 g/mol. Its IUPAC name is prop-2-enyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(tritylamino)pentanoyl]-(2-tritylsulfanylethyl)amino]benzoate.

Molecular Properties

Compound Nameprop-2-enyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(tritylamino)pentanoyl]-(2-tritylsulfanylethyl)amino]benzoate
PubChem CID71490232
Molecular FormulaC70H61N3O6S
Molecular Weight1072.34 g/mol
Exact Mass1071.43
IUPAC Nameprop-2-enyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(tritylamino)pentanoyl]-(2-tritylsulfanylethyl)amino]benzoate
SMILESC=CCOC(=O)c1ccc(N(CCSC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)[C@H](CCC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C70H61N3O6S/c1-2-48-78-67(76)51-41-43-58(44-42-51)73(47-49-80-70(55-31-15-6-16-32-55,56-33-17-7-18-34-56)57-35-19-8-20-36-57)66(75)64(71-68(77)79-50-63-61-39-23-21-37-59(61)60-38-22-24-40-62(60)63)45-46-65(74)72-69(52-25-9-3-10-26-52,53-27-11-4-12-28-53)54-29-13-5-14-30-54/h2-44,63-64H,1,45-50H2,(H,71,77)(H,72,74)/t64-/m0/s1
InChIKeyXQHBBMHJQGMVRZ-JVUALNACSA-N
XLogP13.88
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001072.34
LogP ≤ 513.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[(2S)-1-fluoro-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate
CID 10438746
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxo-7-(tritylamino)heptanoic acid
CID 163335637
2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(tritylamino)pentanoyl]amino]-2-methylpropanoic acid
CID 175957409
2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(tritylamino)pentanoyl]amino]acetic acid
CID 175647881
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-5-oxo-5-(tritylamino)pentanoic acid
CID 175894610
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoic acid
CID 7168037
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoic acid
CID 3536635
9H-fluoren-9-ylmethyl N-[(2S)-1-[4-(hydroxymethyl)anilino]-1,5-dioxo-5-(tritylamino)pentan-2-yl]carbamate
CID 167312927
prop-2-enyl (2R)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-tritylsulfanylpropanoate
CID 11308603
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoate
CID 145269584
bis(prop-2-enyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 102479998
prop-2-enyl 4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-(2-sulfanylethyl)amino]benzoate
CID 102281212

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(tritylamino)pentanoyl]-(2-tritylsulfanylethyl)amino]benzoate?
The IUPAC name of prop-2-enyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(tritylamino)pentanoyl]-(2-tritylsulfanylethyl)amino]benzoate (CID 71490232) is prop-2-enyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(tritylamino)pentanoyl]-(2-tritylsulfanylethyl)amino]benzoate.
What is the SMILES notation for prop-2-enyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(tritylamino)pentanoyl]-(2-tritylsulfanylethyl)amino]benzoate?
The canonical SMILES for prop-2-enyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(tritylamino)pentanoyl]-(2-tritylsulfanylethyl)amino]benzoate is C=CCOC(=O)c1ccc(N(CCSC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)[C@H](CCC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of prop-2-enyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(tritylamino)pentanoyl]-(2-tritylsulfanylethyl)amino]benzoate?
The InChIKey is XQHBBMHJQGMVRZ-JVUALNACSA-N. The full InChI is InChI=1S/C70H61N3O6S/c1-2-48-78-67(76)51-41-43-58(44-42-51)73(47-49-80-70(55-31-15-6-16-32-55,56-33-17-7-18-34-56)57-35-19-8-20-36-57)66(75)64(71-68(77)79-50-63-61-39-23-21-37-59(61)60-38-22-24-40-62(60)63)45-46-65(74)72-69(52-25-9-3-10-26-52,53-27-11-4-12-28-53)54-29-13-5-14-30-54/h2-44,63-64H,1,45-50H2,(H,71,77)(H,72,74)/t64-/m0/s1.
What are the key properties of prop-2-enyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(tritylamino)pentanoyl]-(2-tritylsulfanylethyl)amino]benzoate?
prop-2-enyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(tritylamino)pentanoyl]-(2-tritylsulfanylethyl)amino]benzoate has a molecular weight of 1072.34 g/mol, XLogP of 13.88, 22 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(tritylamino)pentanoyl]-(2-tritylsulfanylethyl)amino]benzoate is sourced from PubChem (CID 71490232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).