[(3S)-1-cyano-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methylsulfanyl-2-oxopentylidene]-diphenylphosphanium

C34H30N2O3PS+ — CID 101255443

IUPAC[(3S)-1-cyano-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methylsulfanyl-2-oxopentylidene]-diphenylphosphanium
SMILESCSCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)C(C#N)=[P+](c1ccccc1)c1ccccc1
InChIInChI=1S/C34H29N2O3PS/c1-41-21-20-31(33(37)32(22-35)40(24-12-4-2-5-13-24)25-14-6-3-7-15-25)36-34(38)39-23-30-28-18-10-8-16-26(28)27-17-9-11-19-29(27)30/h2-19,30-31H,20-21,23H2,1H3/p+1/t31-/m0/s1
InChIKeyIORZPAQNVNJDCR-HKBQPEDESA-O
MW577.67 g/mol
LogP6.04
Rot. Bonds10

About [(3S)-1-cyano-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methylsulfanyl-2-oxopentylidene]-diphenylphosphanium

[(3S)-1-cyano-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methylsulfanyl-2-oxopentylidene]-diphenylphosphanium (PubChem CID 101255443) has the molecular formula C34H30N2O3PS+ and a molecular weight of 577.67 g/mol. Its IUPAC name is [(3S)-1-cyano-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methylsulfanyl-2-oxopentylidene]-diphenylphosphanium.

Molecular Properties

Compound Name[(3S)-1-cyano-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methylsulfanyl-2-oxopentylidene]-diphenylphosphanium
PubChem CID101255443
Molecular FormulaC34H30N2O3PS+
Molecular Weight577.67 g/mol
Exact Mass577.17
IUPAC Name[(3S)-1-cyano-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methylsulfanyl-2-oxopentylidene]-diphenylphosphanium
SMILESCSCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)C(C#N)=[P+](c1ccccc1)c1ccccc1
InChIInChI=1S/C34H29N2O3PS/c1-41-21-20-31(33(37)32(22-35)40(24-12-4-2-5-13-24)25-14-6-3-7-15-25)36-34(38)39-23-30-28-18-10-8-16-26(28)27-17-9-11-19-29(27)30/h2-19,30-31H,20-21,23H2,1H3/p+1/t31-/m0/s1
InChIKeyIORZPAQNVNJDCR-HKBQPEDESA-O
XLogP6.04
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.67
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl N-[(2S)-1-[[(3S)-1-cyano-5-methylsulfanyl-2-oxo-1-(thiolan-1-ylidene)pentan-3-yl]amino]-1-oxopropan-2-yl]carbamate
CID 89056988
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]propanoic acid
CID 23249730
2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]-3-methoxybutanoic acid
CID 165448098
4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-6-methylsulfanylhexanoic acid
CID 4712557
(2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 165485681
9H-fluoren-9-ylmethyl N-[(2R)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 71311549
cis-(1R,2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]cyclohexane-1-carboxylic acid
CID 178193033
(3R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid
CID 178193214
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-propan-2-ylsulfanylbutanoic acid
CID 103667494
3-[benzyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]propanoic acid
CID 165457398
9H-fluoren-9-ylmethyl N-[1-[cyano(methyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate
CID 87926960
2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-methylsulfanylbutanoic acid
CID 155892361

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-cyano-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methylsulfanyl-2-oxopentylidene]-diphenylphosphanium?
The IUPAC name of [(3S)-1-cyano-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methylsulfanyl-2-oxopentylidene]-diphenylphosphanium (CID 101255443) is [(3S)-1-cyano-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methylsulfanyl-2-oxopentylidene]-diphenylphosphanium.
What is the SMILES notation for [(3S)-1-cyano-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methylsulfanyl-2-oxopentylidene]-diphenylphosphanium?
The canonical SMILES for [(3S)-1-cyano-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methylsulfanyl-2-oxopentylidene]-diphenylphosphanium is CSCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)C(C#N)=[P+](c1ccccc1)c1ccccc1.
What is the InChIKey of [(3S)-1-cyano-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methylsulfanyl-2-oxopentylidene]-diphenylphosphanium?
The InChIKey is IORZPAQNVNJDCR-HKBQPEDESA-O. The full InChI is InChI=1S/C34H29N2O3PS/c1-41-21-20-31(33(37)32(22-35)40(24-12-4-2-5-13-24)25-14-6-3-7-15-25)36-34(38)39-23-30-28-18-10-8-16-26(28)27-17-9-11-19-29(27)30/h2-19,30-31H,20-21,23H2,1H3/p+1/t31-/m0/s1.
What are the key properties of [(3S)-1-cyano-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methylsulfanyl-2-oxopentylidene]-diphenylphosphanium?
[(3S)-1-cyano-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methylsulfanyl-2-oxopentylidene]-diphenylphosphanium has a molecular weight of 577.67 g/mol, XLogP of 6.04, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-cyano-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methylsulfanyl-2-oxopentylidene]-diphenylphosphanium is sourced from PubChem (CID 101255443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).