(2R)-N-[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]pyrrolidine-2-carboxamide

C30H39FN4O5Si — CID 23787205

IUPAC(2R)-N-[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]pyrrolidine-2-carboxamide
SMILESC[C@@H]1[C@@H]([Si](C)(C)F)[C@H](CC(=O)N(CCO)Cc2ccccc2)O[C@@]12C(=O)Nc1ccc(NC(=O)[C@H]3CCCN3)cc12
InChIInChI=1S/C30H39FN4O5Si/c1-19-27(41(2,3)31)25(17-26(37)35(14-15-36)18-20-8-5-4-6-9-20)40-30(19)22-16-21(11-12-23(22)34-29(30)39)33-28(38)24-10-7-13-32-24/h4-6,8-9,11-12,16,19,24-25,27,32,36H,7,10,13-15,17-18H2,1-3H3,(H,33,38)(H,34,39)/t19-,24-,25+,27-,30+/m1/s1
InChIKeyGFGBYDUHYGQHMC-YQBUZBIQSA-N
MW582.75 g/mol
LogP3.52
Rot. Bonds9

About (2R)-N-[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]pyrrolidine-2-carboxamide

(2R)-N-[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]pyrrolidine-2-carboxamide (PubChem CID 23787205) has the molecular formula C30H39FN4O5Si and a molecular weight of 582.75 g/mol. Its IUPAC name is (2R)-N-[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]pyrrolidine-2-carboxamide
PubChem CID23787205
Molecular FormulaC30H39FN4O5Si
Molecular Weight582.75 g/mol
Exact Mass582.27
IUPAC Name(2R)-N-[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]pyrrolidine-2-carboxamide
SMILESC[C@@H]1[C@@H]([Si](C)(C)F)[C@H](CC(=O)N(CCO)Cc2ccccc2)O[C@@]12C(=O)Nc1ccc(NC(=O)[C@H]3CCCN3)cc12
InChIInChI=1S/C30H39FN4O5Si/c1-19-27(41(2,3)31)25(17-26(37)35(14-15-36)18-20-8-5-4-6-9-20)40-30(19)22-16-21(11-12-23(22)34-29(30)39)33-28(38)24-10-7-13-32-24/h4-6,8-9,11-12,16,19,24-25,27,32,36H,7,10,13-15,17-18H2,1-3H3,(H,33,38)(H,34,39)/t19-,24-,25+,27-,30+/m1/s1
InChIKeyGFGBYDUHYGQHMC-YQBUZBIQSA-N
XLogP3.52
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.75
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-N-[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

N-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]benzamide
CID 23872372
N-[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[hydroxy(dimethyl)silyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]piperidine-3-carboxamide
CID 23956459
N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[fluoro(dimethyl)silyl]-4'-methyl-2-oxo-5-(2-oxoazocan-1-yl)spiro[1H-indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23816067
(2R)-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]pyrrolidine-2-carboxamide
CID 23844267
N-[(3R,3'R,4'S,5'R)-1-benzyl-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide
CID 23873836
4-amino-N-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-1,3'-dimethyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide
CID 23956139
(2R)-N-[4-[2-[(2R,3S,4R,5S)-5-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4-[hydroxy(dimethyl)silyl]-3-methyloxolan-2-yl]ethyl]phenyl]pyrrolidine-2-carboxamide
CID 23901880
(2S)-N-[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-1-[[3-[[(2S)-2-hydroxypropanoyl]amino]phenyl]methyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-2-hydroxypropanamide
CID 23758463
N-benzyl-N-(2-hydroxyethyl)-2-[(2'R,3R,3'S,4'R)-3'-[(4-methoxyphenyl)-dimethylsilyl]-4'-methyl-2-oxo-5-(2-oxoazocan-1-yl)spiro[1H-indole-3,5'-oxolane]-2'-yl]acetamide
CID 23815638
4-amino-N-[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]benzamide
CID 23757490
N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]benzamide
CID 23956239
N-[4-[[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide
CID 23788285

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]pyrrolidine-2-carboxamide (CID 23787205) is (2R)-N-[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]pyrrolidine-2-carboxamide is C[C@@H]1[C@@H]([Si](C)(C)F)[C@H](CC(=O)N(CCO)Cc2ccccc2)O[C@@]12C(=O)Nc1ccc(NC(=O)[C@H]3CCCN3)cc12.
What is the InChIKey of (2R)-N-[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]pyrrolidine-2-carboxamide?
The InChIKey is GFGBYDUHYGQHMC-YQBUZBIQSA-N. The full InChI is InChI=1S/C30H39FN4O5Si/c1-19-27(41(2,3)31)25(17-26(37)35(14-15-36)18-20-8-5-4-6-9-20)40-30(19)22-16-21(11-12-23(22)34-29(30)39)33-28(38)24-10-7-13-32-24/h4-6,8-9,11-12,16,19,24-25,27,32,36H,7,10,13-15,17-18H2,1-3H3,(H,33,38)(H,34,39)/t19-,24-,25+,27-,30+/m1/s1.
What are the key properties of (2R)-N-[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]pyrrolidine-2-carboxamide?
(2R)-N-[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]pyrrolidine-2-carboxamide has a molecular weight of 582.75 g/mol, XLogP of 3.52, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 23787205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).