N-benzyl-2-[(2'R,3R,3'S,4'R)-1-[[4-(N-formylanilino)phenyl]methyl]-3'-[hydroxy(dimethyl)silyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide

C39H42N4O8Si — CID 23901314

IUPACN-benzyl-2-[(2'R,3R,3'S,4'R)-1-[[4-(N-formylanilino)phenyl]methyl]-3'-[hydroxy(dimethyl)silyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
SMILESC[C@H]1[C@H]([Si](C)(C)O)[C@@H](CC(=O)N(CCO)Cc2ccccc2)O[C@]12C(=O)N(Cc1ccc(N(C=O)c3ccccc3)cc1)c1ccc([N+](=O)[O-])cc12
InChIInChI=1S/C39H42N4O8Si/c1-27-37(52(2,3)50)35(23-36(46)40(20-21-44)24-28-10-6-4-7-11-28)51-39(27)33-22-32(43(48)49)18-19-34(33)41(38(39)47)25-29-14-16-31(17-15-29)42(26-45)30-12-8-5-9-13-30/h4-19,22,26-27,35,37,44,50H,20-21,23-25H2,1-3H3/t27-,35+,37-,39+/m0/s1
InChIKeyRQPDGXRNUJVWFY-UJXUVYKOSA-N
MW722.87 g/mol
LogP5.65
Rot. Bonds13

About N-benzyl-2-[(2'R,3R,3'S,4'R)-1-[[4-(N-formylanilino)phenyl]methyl]-3'-[hydroxy(dimethyl)silyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide

N-benzyl-2-[(2'R,3R,3'S,4'R)-1-[[4-(N-formylanilino)phenyl]methyl]-3'-[hydroxy(dimethyl)silyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide (PubChem CID 23901314) has the molecular formula C39H42N4O8Si and a molecular weight of 722.87 g/mol. Its IUPAC name is N-benzyl-2-[(2'R,3R,3'S,4'R)-1-[[4-(N-formylanilino)phenyl]methyl]-3'-[hydroxy(dimethyl)silyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(2'R,3R,3'S,4'R)-1-[[4-(N-formylanilino)phenyl]methyl]-3'-[hydroxy(dimethyl)silyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
PubChem CID23901314
Molecular FormulaC39H42N4O8Si
Molecular Weight722.87 g/mol
Exact Mass722.28
IUPAC NameN-benzyl-2-[(2'R,3R,3'S,4'R)-1-[[4-(N-formylanilino)phenyl]methyl]-3'-[hydroxy(dimethyl)silyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
SMILESC[C@H]1[C@H]([Si](C)(C)O)[C@@H](CC(=O)N(CCO)Cc2ccccc2)O[C@]12C(=O)N(Cc1ccc(N(C=O)c3ccccc3)cc1)c1ccc([N+](=O)[O-])cc12
InChIInChI=1S/C39H42N4O8Si/c1-27-37(52(2,3)50)35(23-36(46)40(20-21-44)24-28-10-6-4-7-11-28)51-39(27)33-22-32(43(48)49)18-19-34(33)41(38(39)47)25-29-14-16-31(17-15-29)42(26-45)30-12-8-5-9-13-30/h4-19,22,26-27,35,37,44,50H,20-21,23-25H2,1-3H3/t27-,35+,37-,39+/m0/s1
InChIKeyRQPDGXRNUJVWFY-UJXUVYKOSA-N
XLogP5.65
TPSA153.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.87
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-benzyl-2-[(2'R,3R,3'S,4'R)-1-[[4-(N-formylanilino)phenyl]methyl]-3'-[hydroxy(dimethyl)silyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide with MolForge

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Related Compounds

N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[hydroxy(dimethyl)silyl]-1-[(4-iodophenyl)methyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23985225
N-[4-[[(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-N-phenylformamide
CID 23873215
N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[hydroxy(dimethyl)silyl]-4'-methyl-5-nitro-2-oxo-1-prop-2-enylspiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23872739
N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[hydroxy(dimethyl)silyl]-4'-methyl-5-nitro-2-oxo-1-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23817157
N-benzyl-2-[(2'R,3R,3'S,4'R)-3'-[hydroxy(dimethyl)silyl]-4'-methyl-5-nitro-2-oxo-1-[[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23901319
N-[4-[[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[hydroxy(dimethyl)silyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]piperidine-3-carboxamide
CID 23845433
N-benzyl-2-[(2'R,3R,3'S,4'R)-3'-[hydroxy(dimethyl)silyl]-4'-methyl-5-nitro-2-oxo-1-[[3-(3-oxo-1,4-benzoxazin-4-yl)phenyl]methyl]spiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23957139
[1-[3-[[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[hydroxy(dimethyl)silyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-oxoazetidin-2-yl] acetate
CID 23929320
N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[hydroxy(dimethyl)silyl]-1-[[3-[[2-(1H-indol-3-yl)acetyl]amino]phenyl]methyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23985237
N-[4-[[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide
CID 23901286
N-benzyl-2-[(2'S,3S,3'R,4'S)-3'-[fluoro(dimethyl)silyl]-1-[[4-[[2-(1H-indol-3-yl)acetyl]amino]phenyl]methyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide
CID 23901579
N-[4-[[(3S,3'S,4'R,5'S)-5-(N-formylanilino)-4'-[hydroxy(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-N-phenylformamide
CID 23844403

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2'R,3R,3'S,4'R)-1-[[4-(N-formylanilino)phenyl]methyl]-3'-[hydroxy(dimethyl)silyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide?
The IUPAC name of N-benzyl-2-[(2'R,3R,3'S,4'R)-1-[[4-(N-formylanilino)phenyl]methyl]-3'-[hydroxy(dimethyl)silyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide (CID 23901314) is N-benzyl-2-[(2'R,3R,3'S,4'R)-1-[[4-(N-formylanilino)phenyl]methyl]-3'-[hydroxy(dimethyl)silyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide.
What is the SMILES notation for N-benzyl-2-[(2'R,3R,3'S,4'R)-1-[[4-(N-formylanilino)phenyl]methyl]-3'-[hydroxy(dimethyl)silyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide?
The canonical SMILES for N-benzyl-2-[(2'R,3R,3'S,4'R)-1-[[4-(N-formylanilino)phenyl]methyl]-3'-[hydroxy(dimethyl)silyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide is C[C@H]1[C@H]([Si](C)(C)O)[C@@H](CC(=O)N(CCO)Cc2ccccc2)O[C@]12C(=O)N(Cc1ccc(N(C=O)c3ccccc3)cc1)c1ccc([N+](=O)[O-])cc12.
What is the InChIKey of N-benzyl-2-[(2'R,3R,3'S,4'R)-1-[[4-(N-formylanilino)phenyl]methyl]-3'-[hydroxy(dimethyl)silyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide?
The InChIKey is RQPDGXRNUJVWFY-UJXUVYKOSA-N. The full InChI is InChI=1S/C39H42N4O8Si/c1-27-37(52(2,3)50)35(23-36(46)40(20-21-44)24-28-10-6-4-7-11-28)51-39(27)33-22-32(43(48)49)18-19-34(33)41(38(39)47)25-29-14-16-31(17-15-29)42(26-45)30-12-8-5-9-13-30/h4-19,22,26-27,35,37,44,50H,20-21,23-25H2,1-3H3/t27-,35+,37-,39+/m0/s1.
What are the key properties of N-benzyl-2-[(2'R,3R,3'S,4'R)-1-[[4-(N-formylanilino)phenyl]methyl]-3'-[hydroxy(dimethyl)silyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide?
N-benzyl-2-[(2'R,3R,3'S,4'R)-1-[[4-(N-formylanilino)phenyl]methyl]-3'-[hydroxy(dimethyl)silyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide has a molecular weight of 722.87 g/mol, XLogP of 5.65, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(2'R,3R,3'S,4'R)-1-[[4-(N-formylanilino)phenyl]methyl]-3'-[hydroxy(dimethyl)silyl]-4'-methyl-5-nitro-2-oxospiro[indole-3,5'-oxolane]-2'-yl]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 23901314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).