(2R)-N-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3'-dimethyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]pyrrolidine-2-carboxamide

C39H48N6O5Si — CID 23928624

IUPAC(2R)-N-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3'-dimethyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]pyrrolidine-2-carboxamide
SMILESCOc1ccc([Si](C)(C)[C@H]2[C@H](CCn3cc(C(CO)c4ccccc4)nn3)O[C@@]3(C(=O)N(C)c4ccc(NC(=O)[C@H]5CCCN5)cc43)[C@@H]2C)cc1
InChIInChI=1S/C39H48N6O5Si/c1-25-36(51(4,5)29-16-14-28(49-3)15-17-29)35(19-21-45-23-33(42-43-45)30(24-46)26-10-7-6-8-11-26)50-39(25)31-22-27(13-18-34(31)44(2)38(39)48)41-37(47)32-12-9-20-40-32/h6-8,10-11,13-18,22-23,25,30,32,35-36,40,46H,9,12,19-21,24H2,1-5H3,(H,41,47)/t25-,30?,32-,35+,36-,39+/m1/s1
InChIKeyBADJDVSTGBMPES-OAJMXZRPSA-N
MW708.94 g/mol
LogP4.38
Rot. Bonds11

About (2R)-N-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3'-dimethyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]pyrrolidine-2-carboxamide

(2R)-N-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3'-dimethyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]pyrrolidine-2-carboxamide (PubChem CID 23928624) has the molecular formula C39H48N6O5Si and a molecular weight of 708.94 g/mol. Its IUPAC name is (2R)-N-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3'-dimethyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3'-dimethyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]pyrrolidine-2-carboxamide
PubChem CID23928624
Molecular FormulaC39H48N6O5Si
Molecular Weight708.94 g/mol
Exact Mass708.35
IUPAC Name(2R)-N-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3'-dimethyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]pyrrolidine-2-carboxamide
SMILESCOc1ccc([Si](C)(C)[C@H]2[C@H](CCn3cc(C(CO)c4ccccc4)nn3)O[C@@]3(C(=O)N(C)c4ccc(NC(=O)[C@H]5CCCN5)cc43)[C@@H]2C)cc1
InChIInChI=1S/C39H48N6O5Si/c1-25-36(51(4,5)29-16-14-28(49-3)15-17-29)35(19-21-45-23-33(42-43-45)30(24-46)26-10-7-6-8-11-26)50-39(25)31-22-27(13-18-34(31)44(2)38(39)48)41-37(47)32-12-9-20-40-32/h6-8,10-11,13-18,22-23,25,30,32,35-36,40,46H,9,12,19-21,24H2,1-5H3,(H,41,47)/t25-,30?,32-,35+,36-,39+/m1/s1
InChIKeyBADJDVSTGBMPES-OAJMXZRPSA-N
XLogP4.38
TPSA130.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500708.94
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R)-N-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3'-dimethyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2R)-N-[(3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3'-dimethyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]pyrrolidine-2-carboxamide
CID 23815536
N-[(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3'-dimethyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-2-(1H-indol-3-yl)acetamide
CID 23786675
(2R)-N-[3-[[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-methoxy-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide
CID 23788263
(2R)-N-[(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,2'-oxolane]-5-yl]pyrrolidine-2-carboxamide
CID 23815636
(2R)-N-[4-[[(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxo-5-[[(2R)-pyrrolidine-2-carbonyl]amino]spiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide
CID 23900856
(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-methoxy-1,3'-dimethylspiro[indole-3,2'-oxolane]-2-one
CID 23956408
(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-methoxy-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-phenylspiro[indole-3,2'-oxolane]-2-one
CID 23984195
(2R)-N-[(3R,3'R,4'S,5'R)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-1,3'-dimethyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]pyrrolidine-2-carboxamide
CID 23757422
4-amino-N-[4-[[(3S,3'S,4'R,5'S)-5-[(4-aminobenzoyl)amino]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]benzamide
CID 23984662
N-[4-[[(3R,3'R,4'S,5'R)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-5-methoxy-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide
CID 23787910
N-[(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-1,3'-dimethyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide
CID 23757464
(2R)-N-[3-[[(3S,3'S,4'R,5'S)-5-bromo-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide
CID 23788249

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3'-dimethyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3'-dimethyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]pyrrolidine-2-carboxamide (CID 23928624) is (2R)-N-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3'-dimethyl-2-oxospiro[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-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3'-dimethyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3'-dimethyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]pyrrolidine-2-carboxamide is COc1ccc([Si](C)(C)[C@H]2[C@H](CCn3cc(C(CO)c4ccccc4)nn3)O[C@@]3(C(=O)N(C)c4ccc(NC(=O)[C@H]5CCCN5)cc43)[C@@H]2C)cc1.
What is the InChIKey of (2R)-N-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3'-dimethyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]pyrrolidine-2-carboxamide?
The InChIKey is BADJDVSTGBMPES-OAJMXZRPSA-N. The full InChI is InChI=1S/C39H48N6O5Si/c1-25-36(51(4,5)29-16-14-28(49-3)15-17-29)35(19-21-45-23-33(42-43-45)30(24-46)26-10-7-6-8-11-26)50-39(25)31-22-27(13-18-34(31)44(2)38(39)48)41-37(47)32-12-9-20-40-32/h6-8,10-11,13-18,22-23,25,30,32,35-36,40,46H,9,12,19-21,24H2,1-5H3,(H,41,47)/t25-,30?,32-,35+,36-,39+/m1/s1.
What are the key properties of (2R)-N-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3'-dimethyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]pyrrolidine-2-carboxamide?
(2R)-N-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3'-dimethyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]pyrrolidine-2-carboxamide has a molecular weight of 708.94 g/mol, XLogP of 4.38, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3S,3'S,4'R,5'S)-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-1,3'-dimethyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 23928624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).