prop-2-enyl (3S,4R)-4-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(trifluoromethyl)phenyl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoate

C57H56F3N3O7S — CID 87239546

IUPACprop-2-enyl (3S,4R)-4-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(trifluoromethyl)phenyl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoate
SMILESC=CCOC(=O)C[C@H](O)[C@H](NC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@@H](Cc1ccccc1C(F)(F)F)NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C
InChIInChI=1S/C57H56F3N3O7S/c1-4-32-69-51(65)34-50(64)52(37(2)3)63-54(67)49(36-71-56(39-21-8-5-9-22-39,40-23-10-6-11-24-40)41-25-12-7-13-26-41)61-53(66)48(33-38-20-14-19-31-47(38)57(58,59)60)62-55(68)70-35-46-44-29-17-15-27-42(44)43-28-16-18-30-45(43)46/h4-31,37,46,48-50,52,64H,1,32-36H2,2-3H3,(H,61,66)(H,62,68)(H,63,67)/t48-,49-,50+,52-/m1/s1
InChIKeyGIKVGPKKRZTRLG-XIVWQVEFSA-N
MW984.15 g/mol
LogP9.99
Rot. Bonds21

About prop-2-enyl (3S,4R)-4-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(trifluoromethyl)phenyl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoate

prop-2-enyl (3S,4R)-4-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(trifluoromethyl)phenyl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoate (PubChem CID 87239546) has the molecular formula C57H56F3N3O7S and a molecular weight of 984.15 g/mol. Its IUPAC name is prop-2-enyl (3S,4R)-4-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(trifluoromethyl)phenyl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoate.

Molecular Properties

Compound Nameprop-2-enyl (3S,4R)-4-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(trifluoromethyl)phenyl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoate
PubChem CID87239546
Molecular FormulaC57H56F3N3O7S
Molecular Weight984.15 g/mol
Exact Mass983.38
IUPAC Nameprop-2-enyl (3S,4R)-4-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(trifluoromethyl)phenyl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoate
SMILESC=CCOC(=O)C[C@H](O)[C@H](NC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@@H](Cc1ccccc1C(F)(F)F)NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C
InChIInChI=1S/C57H56F3N3O7S/c1-4-32-69-51(65)34-50(64)52(37(2)3)63-54(67)49(36-71-56(39-21-8-5-9-22-39,40-23-10-6-11-24-40)41-25-12-7-13-26-41)61-53(66)48(33-38-20-14-19-31-47(38)57(58,59)60)62-55(68)70-35-46-44-29-17-15-27-42(44)43-28-16-18-30-45(43)46/h4-31,37,46,48-50,52,64H,1,32-36H2,2-3H3,(H,61,66)(H,62,68)(H,63,67)/t48-,49-,50+,52-/m1/s1
InChIKeyGIKVGPKKRZTRLG-XIVWQVEFSA-N
XLogP9.99
TPSA143.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500984.15
LogP ≤ 59.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (3S,4R)-4-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(trifluoromethyl)phenyl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoate?
The IUPAC name of prop-2-enyl (3S,4R)-4-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(trifluoromethyl)phenyl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoate (CID 87239546) is prop-2-enyl (3S,4R)-4-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(trifluoromethyl)phenyl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoate.
What is the SMILES notation for prop-2-enyl (3S,4R)-4-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(trifluoromethyl)phenyl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoate?
The canonical SMILES for prop-2-enyl (3S,4R)-4-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(trifluoromethyl)phenyl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoate is C=CCOC(=O)C[C@H](O)[C@H](NC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@@H](Cc1ccccc1C(F)(F)F)NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C.
What is the InChIKey of prop-2-enyl (3S,4R)-4-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(trifluoromethyl)phenyl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoate?
The InChIKey is GIKVGPKKRZTRLG-XIVWQVEFSA-N. The full InChI is InChI=1S/C57H56F3N3O7S/c1-4-32-69-51(65)34-50(64)52(37(2)3)63-54(67)49(36-71-56(39-21-8-5-9-22-39,40-23-10-6-11-24-40)41-25-12-7-13-26-41)61-53(66)48(33-38-20-14-19-31-47(38)57(58,59)60)62-55(68)70-35-46-44-29-17-15-27-42(44)43-28-16-18-30-45(43)46/h4-31,37,46,48-50,52,64H,1,32-36H2,2-3H3,(H,61,66)(H,62,68)(H,63,67)/t48-,49-,50+,52-/m1/s1.
What are the key properties of prop-2-enyl (3S,4R)-4-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(trifluoromethyl)phenyl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoate?
prop-2-enyl (3S,4R)-4-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(trifluoromethyl)phenyl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoate has a molecular weight of 984.15 g/mol, XLogP of 9.99, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (3S,4R)-4-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(trifluoromethyl)phenyl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoate is sourced from PubChem (CID 87239546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).