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

C57H56F3N3O7S — CID 87239463

IUPACprop-2-enyl (3S,4R)-4-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoate
SMILESC=CCOC(=O)C[C@H](O)[C@H](NC(=O)C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)C(Cc1cccc(C(F)(F)F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C
InChIInChI=1S/C57H56F3N3O7S/c1-4-31-69-51(65)34-50(64)52(37(2)3)63-54(67)49(36-71-56(39-20-8-5-9-21-39,40-22-10-6-11-23-40)41-24-12-7-13-25-41)61-53(66)48(33-38-19-18-26-42(32-38)57(58,59)60)62-55(68)70-35-47-45-29-16-14-27-43(45)44-28-15-17-30-46(44)47/h4-30,32,37,47-50,52,64H,1,31,33-36H2,2-3H3,(H,61,66)(H,62,68)(H,63,67)/t48?,49?,50-,52+/m0/s1
InChIKeyKTZWTHAEGYCIDN-KKSNQGNFSA-N
MW984.15 g/mol
LogP9.99
Rot. Bonds21

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

prop-2-enyl (3S,4R)-4-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoate (PubChem CID 87239463) has the molecular formula C57H56F3N3O7S and a molecular weight of 984.15 g/mol. Its IUPAC name is prop-2-enyl (3S,4R)-4-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoate.

Molecular Properties

Compound Nameprop-2-enyl (3S,4R)-4-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoate
PubChem CID87239463
Molecular FormulaC57H56F3N3O7S
Molecular Weight984.15 g/mol
Exact Mass983.38
IUPAC Nameprop-2-enyl (3S,4R)-4-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoate
SMILESC=CCOC(=O)C[C@H](O)[C@H](NC(=O)C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)C(Cc1cccc(C(F)(F)F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C
InChIInChI=1S/C57H56F3N3O7S/c1-4-31-69-51(65)34-50(64)52(37(2)3)63-54(67)49(36-71-56(39-20-8-5-9-21-39,40-22-10-6-11-23-40)41-24-12-7-13-25-41)61-53(66)48(33-38-19-18-26-42(32-38)57(58,59)60)62-55(68)70-35-47-45-29-16-14-27-43(45)44-28-15-17-30-46(44)47/h4-30,32,37,47-50,52,64H,1,31,33-36H2,2-3H3,(H,61,66)(H,62,68)(H,63,67)/t48?,49?,50-,52+/m0/s1
InChIKeyKTZWTHAEGYCIDN-KKSNQGNFSA-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-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoate?
The IUPAC name of prop-2-enyl (3S,4R)-4-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoate (CID 87239463) is prop-2-enyl (3S,4R)-4-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoate.
What is the SMILES notation for prop-2-enyl (3S,4R)-4-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoate?
The canonical SMILES for prop-2-enyl (3S,4R)-4-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoate is C=CCOC(=O)C[C@H](O)[C@H](NC(=O)C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)C(Cc1cccc(C(F)(F)F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C.
What is the InChIKey of prop-2-enyl (3S,4R)-4-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoate?
The InChIKey is KTZWTHAEGYCIDN-KKSNQGNFSA-N. The full InChI is InChI=1S/C57H56F3N3O7S/c1-4-31-69-51(65)34-50(64)52(37(2)3)63-54(67)49(36-71-56(39-20-8-5-9-21-39,40-22-10-6-11-23-40)41-24-12-7-13-25-41)61-53(66)48(33-38-19-18-26-42(32-38)57(58,59)60)62-55(68)70-35-47-45-29-16-14-27-43(45)44-28-15-17-30-46(44)47/h4-30,32,37,47-50,52,64H,1,31,33-36H2,2-3H3,(H,61,66)(H,62,68)(H,63,67)/t48?,49?,50-,52+/m0/s1.
What are the key properties of prop-2-enyl (3S,4R)-4-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoate?
prop-2-enyl (3S,4R)-4-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(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-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoate is sourced from PubChem (CID 87239463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).