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

C56H56FN3O7S — CID 87239560

IUPACprop-2-enyl (3S,4R)-4-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-fluorophenyl)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](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C
InChIInChI=1S/C56H56FN3O7S/c1-4-32-66-51(62)34-50(61)52(37(2)3)60-54(64)49(36-68-56(39-18-8-5-9-19-39,40-20-10-6-11-21-40)41-22-12-7-13-23-41)58-53(63)48(33-38-28-30-42(57)31-29-38)59-55(65)67-35-47-45-26-16-14-24-43(45)44-25-15-17-27-46(44)47/h4-31,37,47-50,52,61H,1,32-36H2,2-3H3,(H,58,63)(H,59,65)(H,60,64)/t48-,49-,50+,52-/m1/s1
InChIKeyCWRSODBNPANQOA-XIVWQVEFSA-N
MW934.14 g/mol
LogP9.11
Rot. Bonds21

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

prop-2-enyl (3S,4R)-4-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-fluorophenyl)propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoate (PubChem CID 87239560) has the molecular formula C56H56FN3O7S and a molecular weight of 934.14 g/mol. Its IUPAC name is prop-2-enyl (3S,4R)-4-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-fluorophenyl)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-(4-fluorophenyl)propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoate
PubChem CID87239560
Molecular FormulaC56H56FN3O7S
Molecular Weight934.14 g/mol
Exact Mass933.38
IUPAC Nameprop-2-enyl (3S,4R)-4-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-fluorophenyl)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](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C
InChIInChI=1S/C56H56FN3O7S/c1-4-32-66-51(62)34-50(61)52(37(2)3)60-54(64)49(36-68-56(39-18-8-5-9-19-39,40-20-10-6-11-21-40)41-22-12-7-13-23-41)58-53(63)48(33-38-28-30-42(57)31-29-38)59-55(65)67-35-47-45-26-16-14-24-43(45)44-25-15-17-27-46(44)47/h4-31,37,47-50,52,61H,1,32-36H2,2-3H3,(H,58,63)(H,59,65)(H,60,64)/t48-,49-,50+,52-/m1/s1
InChIKeyCWRSODBNPANQOA-XIVWQVEFSA-N
XLogP9.11
TPSA143.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.14
LogP ≤ 59.11
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-(4-fluorophenyl)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-(4-fluorophenyl)propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoate (CID 87239560) is prop-2-enyl (3S,4R)-4-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-fluorophenyl)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-(4-fluorophenyl)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-(4-fluorophenyl)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](Cc1ccc(F)cc1)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-(4-fluorophenyl)propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoate?
The InChIKey is CWRSODBNPANQOA-XIVWQVEFSA-N. The full InChI is InChI=1S/C56H56FN3O7S/c1-4-32-66-51(62)34-50(61)52(37(2)3)60-54(64)49(36-68-56(39-18-8-5-9-19-39,40-20-10-6-11-21-40)41-22-12-7-13-23-41)58-53(63)48(33-38-28-30-42(57)31-29-38)59-55(65)67-35-47-45-26-16-14-24-43(45)44-25-15-17-27-46(44)47/h4-31,37,47-50,52,61H,1,32-36H2,2-3H3,(H,58,63)(H,59,65)(H,60,64)/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-(4-fluorophenyl)propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoate?
prop-2-enyl (3S,4R)-4-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-fluorophenyl)propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoate has a molecular weight of 934.14 g/mol, XLogP of 9.11, 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-(4-fluorophenyl)propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-hydroxy-5-methylhexanoate is sourced from PubChem (CID 87239560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).