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

C38H47N5O8Si — CID 23845433

IUPACN-[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
SMILESC[C@H]1[C@H]([Si](C)(C)O)[C@@H](CC(=O)N(CCO)Cc2ccccc2)O[C@]12C(=O)N(Cc1ccc(NC(=O)C3CCCNC3)cc1)c1ccc([N+](=O)[O-])cc12
InChIInChI=1S/C38H47N5O8Si/c1-25-35(52(2,3)50)33(21-34(45)41(18-19-44)23-26-8-5-4-6-9-26)51-38(25)31-20-30(43(48)49)15-16-32(31)42(37(38)47)24-27-11-13-29(14-12-27)40-36(46)28-10-7-17-39-22-28/h4-6,8-9,11-16,20,25,28,33,35,39,44,50H,7,10,17-19,21-24H2,1-3H3,(H,40,46)/t25-,28?,33+,35-,38+/m0/s1
InChIKeyQCOPFVSNJBXETC-MPZPITTPSA-N
MW729.91 g/mol
LogP4.29
Rot. Bonds12

About 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

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 (PubChem CID 23845433) has the molecular formula C38H47N5O8Si and a molecular weight of 729.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID23845433
Molecular FormulaC38H47N5O8Si
Molecular Weight729.91 g/mol
Exact Mass729.32
IUPAC NameN-[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
SMILESC[C@H]1[C@H]([Si](C)(C)O)[C@@H](CC(=O)N(CCO)Cc2ccccc2)O[C@]12C(=O)N(Cc1ccc(NC(=O)C3CCCNC3)cc1)c1ccc([N+](=O)[O-])cc12
InChIInChI=1S/C38H47N5O8Si/c1-25-35(52(2,3)50)33(21-34(45)41(18-19-44)23-26-8-5-4-6-9-26)51-38(25)31-20-30(43(48)49)15-16-32(31)42(37(38)47)24-27-11-13-29(14-12-27)40-36(46)28-10-7-17-39-22-28/h4-6,8-9,11-16,20,25,28,33,35,39,44,50H,7,10,17-19,21-24H2,1-3H3,(H,40,46)/t25-,28?,33+,35-,38+/m0/s1
InChIKeyQCOPFVSNJBXETC-MPZPITTPSA-N
XLogP4.29
TPSA174.58 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500729.91
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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-[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 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)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5-chloro-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]piperidine-3-carboxamide
CID 23901285
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
N-[4-[[(3R,3'R,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]piperidine-3-carboxamide
CID 23787962
N-[(3R,3'R,4'S,5'R)-1-benzyl-4'-[hydroxy(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]piperidine-3-carboxamide
CID 23817259
N-[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[hydroxy(dimethyl)silyl]-3'-methyl-2-oxospiro[1H-indole-3,2'-oxolane]-5-yl]piperidine-3-carboxamide
CID 23956459
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'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-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-[4-[[(3S)-3-[(E,2R)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-5-nitro-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide
CID 23760015
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'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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1[C@H]([Si](C)(C)O)[C@@H](CC(=O)N(CCO)Cc2ccccc2)O[C@]12C(=O)N(Cc1ccc(NC(=O)C3CCCNC3)cc1)c1ccc([N+](=O)[O-])cc12.
What is the InChIKey of 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?
The InChIKey is QCOPFVSNJBXETC-MPZPITTPSA-N. The full InChI is InChI=1S/C38H47N5O8Si/c1-25-35(52(2,3)50)33(21-34(45)41(18-19-44)23-26-8-5-4-6-9-26)51-38(25)31-20-30(43(48)49)15-16-32(31)42(37(38)47)24-27-11-13-29(14-12-27)40-36(46)28-10-7-17-39-22-28/h4-6,8-9,11-16,20,25,28,33,35,39,44,50H,7,10,17-19,21-24H2,1-3H3,(H,40,46)/t25-,28?,33+,35-,38+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 729.91 g/mol, XLogP of 4.29, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23845433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).