9H-fluoren-9-ylmethyl (2S)-2-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-5-yl)ethyl]amino]propyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

C40H44N4O5S — CID 10818432

IUPAC9H-fluoren-9-ylmethyl (2S)-2-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-5-yl)ethyl]amino]propyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCO[C@H]([C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1cncs1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C40H44N4O5S/c1-26(38(45)42-33(36-23-41-25-50-36)22-27-12-4-3-5-13-27)37(48-2)34-18-10-20-43(34)39(46)35-19-11-21-44(35)40(47)49-24-32-30-16-8-6-14-28(30)29-15-7-9-17-31(29)32/h3-9,12-17,23,25-26,32-35,37H,10-11,18-22,24H2,1-2H3,(H,42,45)/t26-,33+,34+,35+,37-/m1/s1
InChIKeyWPQJNVYUFYWZQE-KMMDUVNSSA-N
MW692.88 g/mol
LogP6.60
Rot. Bonds11

About 9H-fluoren-9-ylmethyl (2S)-2-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-5-yl)ethyl]amino]propyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

9H-fluoren-9-ylmethyl (2S)-2-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-5-yl)ethyl]amino]propyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 10818432) has the molecular formula C40H44N4O5S and a molecular weight of 692.88 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl (2S)-2-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-5-yl)ethyl]amino]propyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl (2S)-2-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-5-yl)ethyl]amino]propyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
PubChem CID10818432
Molecular FormulaC40H44N4O5S
Molecular Weight692.88 g/mol
Exact Mass692.30
IUPAC Name9H-fluoren-9-ylmethyl (2S)-2-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-5-yl)ethyl]amino]propyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCO[C@H]([C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1cncs1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C40H44N4O5S/c1-26(38(45)42-33(36-23-41-25-50-36)22-27-12-4-3-5-13-27)37(48-2)34-18-10-20-43(34)39(46)35-19-11-21-44(35)40(47)49-24-32-30-16-8-6-14-28(30)29-15-7-9-17-31(29)32/h3-9,12-17,23,25-26,32-35,37H,10-11,18-22,24H2,1-2H3,(H,42,45)/t26-,33+,34+,35+,37-/m1/s1
InChIKeyWPQJNVYUFYWZQE-KMMDUVNSSA-N
XLogP6.60
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.88
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 9H-fluoren-9-ylmethyl (2S)-2-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-5-yl)ethyl]amino]propyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

3-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid
CID 71028235
(2R,3R)-3-[(2S)-1-acetylpyrrolidin-2-yl]-3-methoxy-2-methyl-N-[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide
CID 90277339
(2S)-1-[(2R)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 96531841
9H-fluoren-9-ylmethyl N-[1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 86685732
9H-fluoren-9-ylmethyl (2S)-2-[[(2R)-1-(benzhydrylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 67892308
2-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]oxy-3-phenylpropanoic acid
CID 174237370
9H-fluoren-9-ylmethyl N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-1-hydroxy-3-[[1-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-phenylethyl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methylcarbamate
CID 166565620
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanoic acid
CID 175746976
2-[2-(2-methoxyethoxy)ethoxy]ethyl (2S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-1-propanoylpyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate
CID 58069463
N-[(5S)-3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 166805995
2-amino-N-[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 135305633
3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-(methylamino)acetyl]amino]hexanoyl]pyrrolidin-2-yl]-2-methyl-N-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide
CID 167027586

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl (2S)-2-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-5-yl)ethyl]amino]propyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl (2S)-2-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-5-yl)ethyl]amino]propyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate (CID 10818432) is 9H-fluoren-9-ylmethyl (2S)-2-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-5-yl)ethyl]amino]propyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl (2S)-2-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-5-yl)ethyl]amino]propyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl (2S)-2-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-5-yl)ethyl]amino]propyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate is CO[C@H]([C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1cncs1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl (2S)-2-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-5-yl)ethyl]amino]propyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is WPQJNVYUFYWZQE-KMMDUVNSSA-N. The full InChI is InChI=1S/C40H44N4O5S/c1-26(38(45)42-33(36-23-41-25-50-36)22-27-12-4-3-5-13-27)37(48-2)34-18-10-20-43(34)39(46)35-19-11-21-44(35)40(47)49-24-32-30-16-8-6-14-28(30)29-15-7-9-17-31(29)32/h3-9,12-17,23,25-26,32-35,37H,10-11,18-22,24H2,1-2H3,(H,42,45)/t26-,33+,34+,35+,37-/m1/s1.
What are the key properties of 9H-fluoren-9-ylmethyl (2S)-2-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-5-yl)ethyl]amino]propyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
9H-fluoren-9-ylmethyl (2S)-2-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-5-yl)ethyl]amino]propyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 692.88 g/mol, XLogP of 6.60, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl (2S)-2-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-5-yl)ethyl]amino]propyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 10818432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).