(2S)-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]-2-hydroxypropanamide

C29H36FN5O5Si — CID 23815612

IUPAC(2S)-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)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(C(CO)c4ccccc4)nn3)[C@@H]([Si](C)(C)F)[C@@H]1C)C(=O)N2
InChIInChI=1S/C29H36FN5O5Si/c1-17-26(41(3,4)30)25(12-13-35-15-24(33-34-35)21(16-36)19-8-6-5-7-9-19)40-29(17)22-14-20(31-27(38)18(2)37)10-11-23(22)32-28(29)39/h5-11,14-15,17-18,21,25-26,36-37H,12-13,16H2,1-4H3,(H,31,38)(H,32,39)/t17-,18-,21?,25+,26-,29+/m0/s1
InChIKeySGWYNHQKVVFDTH-GRFCBNDOSA-N
MW581.72 g/mol
LogP3.54
Rot. Bonds9

About (2S)-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)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-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]-2-hydroxypropanamide (PubChem CID 23815612) has the molecular formula C29H36FN5O5Si and a molecular weight of 581.72 g/mol. Its IUPAC name is (2S)-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)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-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]-2-hydroxypropanamide
PubChem CID23815612
Molecular FormulaC29H36FN5O5Si
Molecular Weight581.72 g/mol
Exact Mass581.25
IUPAC Name(2S)-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)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(C(CO)c4ccccc4)nn3)[C@@H]([Si](C)(C)F)[C@@H]1C)C(=O)N2
InChIInChI=1S/C29H36FN5O5Si/c1-17-26(41(3,4)30)25(12-13-35-15-24(33-34-35)21(16-36)19-8-6-5-7-9-19)40-29(17)22-14-20(31-27(38)18(2)37)10-11-23(22)32-28(29)39/h5-11,14-15,17-18,21,25-26,36-37H,12-13,16H2,1-4H3,(H,31,38)(H,32,39)/t17-,18-,21?,25+,26-,29+/m0/s1
InChIKeySGWYNHQKVVFDTH-GRFCBNDOSA-N
XLogP3.54
TPSA138.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.72
LogP ≤ 53.54
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-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]-2-hydroxypropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-hydroxy-1-phenylethyl)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-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]-2-hydroxypropanamide (CID 23815612) is (2S)-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)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-hydroxy-1-phenylethyl)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-hydroxy-1-phenylethyl)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(C(CO)c4ccccc4)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-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]-2-hydroxypropanamide?
The InChIKey is SGWYNHQKVVFDTH-GRFCBNDOSA-N. The full InChI is InChI=1S/C29H36FN5O5Si/c1-17-26(41(3,4)30)25(12-13-35-15-24(33-34-35)21(16-36)19-8-6-5-7-9-19)40-29(17)22-14-20(31-27(38)18(2)37)10-11-23(22)32-28(29)39/h5-11,14-15,17-18,21,25-26,36-37H,12-13,16H2,1-4H3,(H,31,38)(H,32,39)/t17-,18-,21?,25+,26-,29+/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-hydroxy-1-phenylethyl)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-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]-2-hydroxypropanamide has a molecular weight of 581.72 g/mol, XLogP of 3.54, 9 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-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]-2-hydroxypropanamide is sourced from PubChem (CID 23815612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).