(2S)-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]-2-hydroxypropanamide

C23H32FN5O5Si — CID 23956051

IUPAC(2S)-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]-2-hydroxypropanamide
SMILESC[C@H](O)C(=O)Nc1ccc2c(c1)[C@@]1(O[C@H](CCn3cc(CCO)nn3)[C@@H]([Si](C)(C)F)[C@@H]1C)C(=O)N2
InChIInChI=1S/C23H32FN5O5Si/c1-13-20(35(3,4)24)19(7-9-29-12-16(8-10-30)27-28-29)34-23(13)17-11-15(25-21(32)14(2)31)5-6-18(17)26-22(23)33/h5-6,11-14,19-20,30-31H,7-10H2,1-4H3,(H,25,32)(H,26,33)/t13-,14-,19+,20-,23+/m0/s1
InChIKeyPDBHVKXQXUGBEH-KYNYXUCRSA-N
MW505.62 g/mol
LogP1.95
Rot. Bonds8

About (2S)-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]-2-hydroxypropanamide

(2S)-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]-2-hydroxypropanamide (PubChem CID 23956051) has the molecular formula C23H32FN5O5Si and a molecular weight of 505.62 g/mol. Its IUPAC name is (2S)-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]-2-hydroxypropanamide.

Molecular Properties

Compound Name(2S)-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]-2-hydroxypropanamide
PubChem CID23956051
Molecular FormulaC23H32FN5O5Si
Molecular Weight505.62 g/mol
Exact Mass505.22
IUPAC Name(2S)-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]-2-hydroxypropanamide
SMILESC[C@H](O)C(=O)Nc1ccc2c(c1)[C@@]1(O[C@H](CCn3cc(CCO)nn3)[C@@H]([Si](C)(C)F)[C@@H]1C)C(=O)N2
InChIInChI=1S/C23H32FN5O5Si/c1-13-20(35(3,4)24)19(7-9-29-12-16(8-10-30)27-28-29)34-23(13)17-11-15(25-21(32)14(2)31)5-6-18(17)26-22(23)33/h5-6,11-14,19-20,30-31H,7-10H2,1-4H3,(H,25,32)(H,26,33)/t13-,14-,19+,20-,23+/m0/s1
InChIKeyPDBHVKXQXUGBEH-KYNYXUCRSA-N
XLogP1.95
TPSA138.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-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]-2-hydroxypropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-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]-2-hydroxypropanamide?
The IUPAC name of (2S)-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]-2-hydroxypropanamide (CID 23956051) is (2S)-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]-2-hydroxypropanamide.
What is the SMILES notation for (2S)-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]-2-hydroxypropanamide?
The canonical SMILES for (2S)-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]-2-hydroxypropanamide is C[C@H](O)C(=O)Nc1ccc2c(c1)[C@@]1(O[C@H](CCn3cc(CCO)nn3)[C@@H]([Si](C)(C)F)[C@@H]1C)C(=O)N2.
What is the InChIKey of (2S)-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]-2-hydroxypropanamide?
The InChIKey is PDBHVKXQXUGBEH-KYNYXUCRSA-N. The full InChI is InChI=1S/C23H32FN5O5Si/c1-13-20(35(3,4)24)19(7-9-29-12-16(8-10-30)27-28-29)34-23(13)17-11-15(25-21(32)14(2)31)5-6-18(17)26-22(23)33/h5-6,11-14,19-20,30-31H,7-10H2,1-4H3,(H,25,32)(H,26,33)/t13-,14-,19+,20-,23+/m0/s1.
What are the key properties of (2S)-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]-2-hydroxypropanamide?
(2S)-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]-2-hydroxypropanamide has a molecular weight of 505.62 g/mol, XLogP of 1.95, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-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]-2-hydroxypropanamide is sourced from PubChem (CID 23956051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).