(2S,4S)-2-[[(3R,5R)-5-[[4-(4-cyclopropylbuta-1,3-diynyl)phenyl]methylcarbamoyl]-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-3-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid

C31H39FN4O6Si — CID 174106285

IUPAC(2S,4S)-2-[[(3R,5R)-5-[[4-(4-cyclopropylbuta-1,3-diynyl)phenyl]methylcarbamoyl]-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-3-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
SMILESC[Si](C)(C)CCOC(=O)N1C[C@H](NC(=O)[C@@H]2C[C@H](F)CN2C(=O)O)C[C@@H]1C(=O)NCc1ccc(C#CC#CC2CC2)cc1
InChIInChI=1S/C31H39FN4O6Si/c1-43(2,3)15-14-42-31(41)36-20-25(34-29(38)26-16-24(32)19-35(26)30(39)40)17-27(36)28(37)33-18-23-12-10-22(11-13-23)7-5-4-6-21-8-9-21/h10-13,21,24-27H,8-9,14-20H2,1-3H3,(H,33,37)(H,34,38)(H,39,40)/t24-,25+,26-,27+/m0/s1
InChIKeyNDISRUOCEZHVGX-YYGZZXRFSA-N
MW610.76 g/mol
LogP3.19
Rot. Bonds8

About (2S,4S)-2-[[(3R,5R)-5-[[4-(4-cyclopropylbuta-1,3-diynyl)phenyl]methylcarbamoyl]-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-3-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid

(2S,4S)-2-[[(3R,5R)-5-[[4-(4-cyclopropylbuta-1,3-diynyl)phenyl]methylcarbamoyl]-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-3-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid (PubChem CID 174106285) has the molecular formula C31H39FN4O6Si and a molecular weight of 610.76 g/mol. Its IUPAC name is (2S,4S)-2-[[(3R,5R)-5-[[4-(4-cyclopropylbuta-1,3-diynyl)phenyl]methylcarbamoyl]-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-3-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-2-[[(3R,5R)-5-[[4-(4-cyclopropylbuta-1,3-diynyl)phenyl]methylcarbamoyl]-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-3-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
PubChem CID174106285
Molecular FormulaC31H39FN4O6Si
Molecular Weight610.76 g/mol
Exact Mass610.26
IUPAC Name(2S,4S)-2-[[(3R,5R)-5-[[4-(4-cyclopropylbuta-1,3-diynyl)phenyl]methylcarbamoyl]-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-3-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
SMILESC[Si](C)(C)CCOC(=O)N1C[C@H](NC(=O)[C@@H]2C[C@H](F)CN2C(=O)O)C[C@@H]1C(=O)NCc1ccc(C#CC#CC2CC2)cc1
InChIInChI=1S/C31H39FN4O6Si/c1-43(2,3)15-14-42-31(41)36-20-25(34-29(38)26-16-24(32)19-35(26)30(39)40)17-27(36)28(37)33-18-23-12-10-22(11-13-23)7-5-4-6-21-8-9-21/h10-13,21,24-27H,8-9,14-20H2,1-3H3,(H,33,37)(H,34,38)(H,39,40)/t24-,25+,26-,27+/m0/s1
InChIKeyNDISRUOCEZHVGX-YYGZZXRFSA-N
XLogP3.19
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.76
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-2-(benzylcarbamoyl)-4-fluoropyrrolidine-1-carboxylic acid
CID 126615821
(2S,4S)-4-fluoro-2-N-[(4-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide
CID 161025020
(2S,4R)-1-(2-aminoacetyl)-4-benzamido-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
CID 67394023
tert-butyl (2S)-2-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 54165357
2-chloro-N-[[4-(2-cyclopropylethynyl)phenyl]methyl]acetamide
CID 166410705
benzyl (2R,4S)-2-[[(3S,5R)-5-[[(3S,5R)-5-[(3-amino-3-iminopropyl)carbamoyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]carbamoyl]-1-phenylmethoxycarbonylpyrrolidin-3-yl]carbamoyl]-4-formamidopyrrolidine-1-carboxylate
CID 101194309
2-trimethylsilylethyl (2S,5R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbamoyl]-5-(phenylmethoxyamino)piperidine-1-carboxylate
CID 131733976
ethyl (2S)-2-(benzylcarbamoyl)pyrrolidine-1-carboxylate
CID 110286155
(4-nitrophenyl)methyl (2S,4S)-2-[(4-sulfamoylphenyl)methylcarbamoyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 90369152
(4-nitrophenyl)methyl 2-[(4-sulfamoylphenyl)methylcarbamoyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 90369153
benzyl 2-(cycloheptylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate
CID 563091
1-acetyl-N-ethyl-4-(3-phenoxypropanoylamino)pyrrolidine-2-carboxamide
CID 156604328

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-[[(3R,5R)-5-[[4-(4-cyclopropylbuta-1,3-diynyl)phenyl]methylcarbamoyl]-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-3-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4S)-2-[[(3R,5R)-5-[[4-(4-cyclopropylbuta-1,3-diynyl)phenyl]methylcarbamoyl]-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-3-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid (CID 174106285) is (2S,4S)-2-[[(3R,5R)-5-[[4-(4-cyclopropylbuta-1,3-diynyl)phenyl]methylcarbamoyl]-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-3-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4S)-2-[[(3R,5R)-5-[[4-(4-cyclopropylbuta-1,3-diynyl)phenyl]methylcarbamoyl]-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-3-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4S)-2-[[(3R,5R)-5-[[4-(4-cyclopropylbuta-1,3-diynyl)phenyl]methylcarbamoyl]-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-3-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid is C[Si](C)(C)CCOC(=O)N1C[C@H](NC(=O)[C@@H]2C[C@H](F)CN2C(=O)O)C[C@@H]1C(=O)NCc1ccc(C#CC#CC2CC2)cc1.
What is the InChIKey of (2S,4S)-2-[[(3R,5R)-5-[[4-(4-cyclopropylbuta-1,3-diynyl)phenyl]methylcarbamoyl]-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-3-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The InChIKey is NDISRUOCEZHVGX-YYGZZXRFSA-N. The full InChI is InChI=1S/C31H39FN4O6Si/c1-43(2,3)15-14-42-31(41)36-20-25(34-29(38)26-16-24(32)19-35(26)30(39)40)17-27(36)28(37)33-18-23-12-10-22(11-13-23)7-5-4-6-21-8-9-21/h10-13,21,24-27H,8-9,14-20H2,1-3H3,(H,33,37)(H,34,38)(H,39,40)/t24-,25+,26-,27+/m0/s1.
What are the key properties of (2S,4S)-2-[[(3R,5R)-5-[[4-(4-cyclopropylbuta-1,3-diynyl)phenyl]methylcarbamoyl]-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-3-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
(2S,4S)-2-[[(3R,5R)-5-[[4-(4-cyclopropylbuta-1,3-diynyl)phenyl]methylcarbamoyl]-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-3-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid has a molecular weight of 610.76 g/mol, XLogP of 3.19, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-[[(3R,5R)-5-[[4-(4-cyclopropylbuta-1,3-diynyl)phenyl]methylcarbamoyl]-1-(2-trimethylsilylethoxycarbonyl)pyrrolidin-3-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid is sourced from PubChem (CID 174106285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).