N-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-2-oxoindol-5-yl]piperidine-3-carboxamide

C39H52N4O5 — CID 23759714

IUPACN-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-2-oxoindol-5-yl]piperidine-3-carboxamide
SMILESCC(C)=CCC/C(C)=C/CN1C(=O)[C@@](O)([C@@H](C)/C=C/CC(=O)N(CCO)Cc2ccccc2)c2cc(NC(=O)C3CCCNC3)ccc21
InChIInChI=1S/C39H52N4O5/c1-28(2)11-8-12-29(3)20-22-43-35-19-18-33(41-37(46)32-16-10-21-40-26-32)25-34(35)39(48,38(43)47)30(4)13-9-17-36(45)42(23-24-44)27-31-14-6-5-7-15-31/h5-7,9,11,13-15,18-20,25,30,32,40,44,48H,8,10,12,16-17,21-24,26-27H2,1-4H3,(H,41,46)/b13-9+,29-20+/t30-,32?,39+/m0/s1
InChIKeyFTKOMMQAXLSSFP-VKBXXJDMSA-N
MW656.87 g/mol
LogP5.46
Rot. Bonds15

About N-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-2-oxoindol-5-yl]piperidine-3-carboxamide

N-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-2-oxoindol-5-yl]piperidine-3-carboxamide (PubChem CID 23759714) has the molecular formula C39H52N4O5 and a molecular weight of 656.87 g/mol. Its IUPAC name is N-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-2-oxoindol-5-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-2-oxoindol-5-yl]piperidine-3-carboxamide
PubChem CID23759714
Molecular FormulaC39H52N4O5
Molecular Weight656.87 g/mol
Exact Mass656.39
IUPAC NameN-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-2-oxoindol-5-yl]piperidine-3-carboxamide
SMILESCC(C)=CCC/C(C)=C/CN1C(=O)[C@@](O)([C@@H](C)/C=C/CC(=O)N(CCO)Cc2ccccc2)c2cc(NC(=O)C3CCCNC3)ccc21
InChIInChI=1S/C39H52N4O5/c1-28(2)11-8-12-29(3)20-22-43-35-19-18-33(41-37(46)32-16-10-21-40-26-32)25-34(35)39(48,38(43)47)30(4)13-9-17-36(45)42(23-24-44)27-31-14-6-5-7-15-31/h5-7,9,11,13-15,18-20,25,30,32,40,44,48H,8,10,12,16-17,21-24,26-27H2,1-4H3,(H,41,46)/b13-9+,29-20+/t30-,32?,39+/m0/s1
InChIKeyFTKOMMQAXLSSFP-VKBXXJDMSA-N
XLogP5.46
TPSA122.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.87
LogP ≤ 55.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-2-oxoindol-5-yl]piperidine-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

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
(E,5S)-N-benzyl-5-[(3R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-2-oxoindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide
CID 23985605
(2R)-N-[(3S)-3-[(E,2R)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-1-methyl-2-oxoindol-5-yl]pyrrolidine-2-carboxamide
CID 23846195
(2R)-N-[3-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-5-bromo-3-hydroxy-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide
CID 23930159
(2R)-N-[3-[[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-5-nitro-2-oxoindol-1-yl]methyl]phenyl]pyrrolidine-2-carboxamide
CID 23930160
N-[4-[[(3S)-3-hydroxy-3-[(E,2R)-6-hydroxyhex-3-en-2-yl]-5-nitro-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide
CID 23985876
N-[(3R,3'R,4'S,5'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[fluoro(dimethyl)silyl]-5'-(2-hydroxyethyl)-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]piperidine-3-carboxamide
CID 23757394
(E,5S)-N-benzyl-5-[(3R)-1-benzyl-3-hydroxy-2-oxo-5-(2-oxopiperazin-1-yl)indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide
CID 23760064
(E,5R)-N-benzyl-5-[(3S)-5-chloro-3-hydroxy-1-[[4-[[(2S)-2-hydroxypropanoyl]amino]phenyl]methyl]-2-oxoindol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide
CID 23930263
N-[3-[[(3R)-5-bromo-3-hydroxy-3-[(E,2S)-6-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]piperidine-3-carboxamide
CID 23788881
N-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-3-hydroxy-2-oxo-1-phenylindol-5-yl]-4-methoxybenzamide
CID 23817540
N-[(3S,3'S,4'R,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[fluoro(dimethyl)silyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]benzamide
CID 23872720

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-2-oxoindol-5-yl]piperidine-3-carboxamide?
The IUPAC name of N-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-2-oxoindol-5-yl]piperidine-3-carboxamide (CID 23759714) is N-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-2-oxoindol-5-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-2-oxoindol-5-yl]piperidine-3-carboxamide?
The canonical SMILES for N-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-2-oxoindol-5-yl]piperidine-3-carboxamide is CC(C)=CCC/C(C)=C/CN1C(=O)[C@@](O)([C@@H](C)/C=C/CC(=O)N(CCO)Cc2ccccc2)c2cc(NC(=O)C3CCCNC3)ccc21.
What is the InChIKey of N-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-2-oxoindol-5-yl]piperidine-3-carboxamide?
The InChIKey is FTKOMMQAXLSSFP-VKBXXJDMSA-N. The full InChI is InChI=1S/C39H52N4O5/c1-28(2)11-8-12-29(3)20-22-43-35-19-18-33(41-37(46)32-16-10-21-40-26-32)25-34(35)39(48,38(43)47)30(4)13-9-17-36(45)42(23-24-44)27-31-14-6-5-7-15-31/h5-7,9,11,13-15,18-20,25,30,32,40,44,48H,8,10,12,16-17,21-24,26-27H2,1-4H3,(H,41,46)/b13-9+,29-20+/t30-,32?,39+/m0/s1.
What are the key properties of N-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-2-oxoindol-5-yl]piperidine-3-carboxamide?
N-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-2-oxoindol-5-yl]piperidine-3-carboxamide has a molecular weight of 656.87 g/mol, XLogP of 5.46, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-[(E,2S)-6-[benzyl(2-hydroxyethyl)amino]-6-oxohex-3-en-2-yl]-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-2-oxoindol-5-yl]piperidine-3-carboxamide is sourced from PubChem (CID 23759714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).