(2S)-N-[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-phenylspiro[indole-3,2'-oxolane]-5-yl]-2-hydroxypropanamide

C29H36FN5O5Si — CID 23872625

IUPAC(2S)-N-[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-phenylspiro[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)N2c1ccccc1
InChIInChI=1S/C29H36FN5O5Si/c1-18-26(41(3,4)30)25(12-14-34-17-21(13-15-36)32-33-34)40-29(18)23-16-20(31-27(38)19(2)37)10-11-24(23)35(28(29)39)22-8-6-5-7-9-22/h5-11,16-19,25-26,36-37H,12-15H2,1-4H3,(H,31,38)/t18-,19+,25+,26-,29+/m1/s1
InChIKeySMRUXIIUQQACSA-FBBPBQLRSA-N
MW581.72 g/mol
LogP3.68
Rot. Bonds9

About (2S)-N-[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-phenylspiro[indole-3,2'-oxolane]-5-yl]-2-hydroxypropanamide

(2S)-N-[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-phenylspiro[indole-3,2'-oxolane]-5-yl]-2-hydroxypropanamide (PubChem CID 23872625) has the molecular formula C29H36FN5O5Si and a molecular weight of 581.72 g/mol. Its IUPAC name is (2S)-N-[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-phenylspiro[indole-3,2'-oxolane]-5-yl]-2-hydroxypropanamide.

Molecular Properties

Compound Name(2S)-N-[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-phenylspiro[indole-3,2'-oxolane]-5-yl]-2-hydroxypropanamide
PubChem CID23872625
Molecular FormulaC29H36FN5O5Si
Molecular Weight581.72 g/mol
Exact Mass581.25
IUPAC Name(2S)-N-[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-phenylspiro[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)N2c1ccccc1
InChIInChI=1S/C29H36FN5O5Si/c1-18-26(41(3,4)30)25(12-14-34-17-21(13-15-36)32-33-34)40-29(18)23-16-20(31-27(38)19(2)37)10-11-24(23)35(28(29)39)22-8-6-5-7-9-22/h5-11,16-19,25-26,36-37H,12-15H2,1-4H3,(H,31,38)/t18-,19+,25+,26-,29+/m1/s1
InChIKeySMRUXIIUQQACSA-FBBPBQLRSA-N
XLogP3.68
TPSA129.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.72
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-phenylspiro[indole-3,2'-oxolane]-5-yl]-2-hydroxypropanamide?
The IUPAC name of (2S)-N-[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-phenylspiro[indole-3,2'-oxolane]-5-yl]-2-hydroxypropanamide (CID 23872625) is (2S)-N-[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-phenylspiro[indole-3,2'-oxolane]-5-yl]-2-hydroxypropanamide.
What is the SMILES notation for (2S)-N-[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-phenylspiro[indole-3,2'-oxolane]-5-yl]-2-hydroxypropanamide?
The canonical SMILES for (2S)-N-[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-phenylspiro[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)N2c1ccccc1.
What is the InChIKey of (2S)-N-[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-phenylspiro[indole-3,2'-oxolane]-5-yl]-2-hydroxypropanamide?
The InChIKey is SMRUXIIUQQACSA-FBBPBQLRSA-N. The full InChI is InChI=1S/C29H36FN5O5Si/c1-18-26(41(3,4)30)25(12-14-34-17-21(13-15-36)32-33-34)40-29(18)23-16-20(31-27(38)19(2)37)10-11-24(23)35(28(29)39)22-8-6-5-7-9-22/h5-11,16-19,25-26,36-37H,12-15H2,1-4H3,(H,31,38)/t18-,19+,25+,26-,29+/m1/s1.
What are the key properties of (2S)-N-[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-phenylspiro[indole-3,2'-oxolane]-5-yl]-2-hydroxypropanamide?
(2S)-N-[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-phenylspiro[indole-3,2'-oxolane]-5-yl]-2-hydroxypropanamide has a molecular weight of 581.72 g/mol, XLogP of 3.68, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-phenylspiro[indole-3,2'-oxolane]-5-yl]-2-hydroxypropanamide is sourced from PubChem (CID 23872625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).