N-[(2S)-6-[4-[1,3-dioxo-2-(6-oxopiperidin-3-yl)isoindol-4-yl]oxybutanoylamino]-1-oxo-1-[(4-phenyl-1,3-thiazolidin-2-yl)amino]hexan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide

C38H49N7O9S2 — CID 156819712

IUPACN-[(2S)-6-[4-[1,3-dioxo-2-(6-oxopiperidin-3-yl)isoindol-4-yl]oxybutanoylamino]-1-oxo-1-[(4-phenyl-1,3-thiazolidin-2-yl)amino]hexan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)N[C@@H](CCCCNC(=O)CCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2)C3=O)C(=O)NC2NC(c3ccccc3)CS2)C1
InChIInChI=1S/C38H49N7O9S2/c1-56(52,53)44-19-17-25(22-44)34(48)41-28(35(49)43-38-42-29(23-55-38)24-9-3-2-4-10-24)12-5-6-18-39-31(46)14-8-20-54-30-13-7-11-27-33(30)37(51)45(36(27)50)26-15-16-32(47)40-21-26/h2-4,7,9-11,13,25-26,28-29,38,42H,5-6,8,12,14-23H2,1H3,(H,39,46)(H,40,47)(H,41,48)(H,43,49)/t25?,26?,28-,29?,38?/m0/s1
InChIKeyVQGAHHXONUDANC-DWVOEFGYSA-N
MW811.98 g/mol
LogP1.25
Rot. Bonds17

About N-[(2S)-6-[4-[1,3-dioxo-2-(6-oxopiperidin-3-yl)isoindol-4-yl]oxybutanoylamino]-1-oxo-1-[(4-phenyl-1,3-thiazolidin-2-yl)amino]hexan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide

N-[(2S)-6-[4-[1,3-dioxo-2-(6-oxopiperidin-3-yl)isoindol-4-yl]oxybutanoylamino]-1-oxo-1-[(4-phenyl-1,3-thiazolidin-2-yl)amino]hexan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide (PubChem CID 156819712) has the molecular formula C38H49N7O9S2 and a molecular weight of 811.98 g/mol. Its IUPAC name is N-[(2S)-6-[4-[1,3-dioxo-2-(6-oxopiperidin-3-yl)isoindol-4-yl]oxybutanoylamino]-1-oxo-1-[(4-phenyl-1,3-thiazolidin-2-yl)amino]hexan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-6-[4-[1,3-dioxo-2-(6-oxopiperidin-3-yl)isoindol-4-yl]oxybutanoylamino]-1-oxo-1-[(4-phenyl-1,3-thiazolidin-2-yl)amino]hexan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide
PubChem CID156819712
Molecular FormulaC38H49N7O9S2
Molecular Weight811.98 g/mol
Exact Mass811.30
IUPAC NameN-[(2S)-6-[4-[1,3-dioxo-2-(6-oxopiperidin-3-yl)isoindol-4-yl]oxybutanoylamino]-1-oxo-1-[(4-phenyl-1,3-thiazolidin-2-yl)amino]hexan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)N[C@@H](CCCCNC(=O)CCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2)C3=O)C(=O)NC2NC(c3ccccc3)CS2)C1
InChIInChI=1S/C38H49N7O9S2/c1-56(52,53)44-19-17-25(22-44)34(48)41-28(35(49)43-38-42-29(23-55-38)24-9-3-2-4-10-24)12-5-6-18-39-31(46)14-8-20-54-30-13-7-11-27-33(30)37(51)45(36(27)50)26-15-16-32(47)40-21-26/h2-4,7,9-11,13,25-26,28-29,38,42H,5-6,8,12,14-23H2,1H3,(H,39,46)(H,40,47)(H,41,48)(H,43,49)/t25?,26?,28-,29?,38?/m0/s1
InChIKeyVQGAHHXONUDANC-DWVOEFGYSA-N
XLogP1.25
TPSA212.42 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.98
LogP ≤ 51.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[(2S)-6-[4-[1,3-dioxo-2-(6-oxopiperidin-3-yl)isoindol-4-yl]oxybutanoylamino]-1-oxo-1-[(4-phenyl-1,3-thiazolidin-2-yl)amino]hexan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-6-[4-[1,3-dioxo-2-(6-oxopiperidin-3-yl)isoindol-4-yl]oxybutanoylamino]-1-oxo-1-[(4-phenyl-1,3-thiazolidin-2-yl)amino]hexan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide?
The IUPAC name of N-[(2S)-6-[4-[1,3-dioxo-2-(6-oxopiperidin-3-yl)isoindol-4-yl]oxybutanoylamino]-1-oxo-1-[(4-phenyl-1,3-thiazolidin-2-yl)amino]hexan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide (CID 156819712) is N-[(2S)-6-[4-[1,3-dioxo-2-(6-oxopiperidin-3-yl)isoindol-4-yl]oxybutanoylamino]-1-oxo-1-[(4-phenyl-1,3-thiazolidin-2-yl)amino]hexan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(2S)-6-[4-[1,3-dioxo-2-(6-oxopiperidin-3-yl)isoindol-4-yl]oxybutanoylamino]-1-oxo-1-[(4-phenyl-1,3-thiazolidin-2-yl)amino]hexan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide?
The canonical SMILES for N-[(2S)-6-[4-[1,3-dioxo-2-(6-oxopiperidin-3-yl)isoindol-4-yl]oxybutanoylamino]-1-oxo-1-[(4-phenyl-1,3-thiazolidin-2-yl)amino]hexan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide is CS(=O)(=O)N1CCC(C(=O)N[C@@H](CCCCNC(=O)CCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2)C3=O)C(=O)NC2NC(c3ccccc3)CS2)C1.
What is the InChIKey of N-[(2S)-6-[4-[1,3-dioxo-2-(6-oxopiperidin-3-yl)isoindol-4-yl]oxybutanoylamino]-1-oxo-1-[(4-phenyl-1,3-thiazolidin-2-yl)amino]hexan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide?
The InChIKey is VQGAHHXONUDANC-DWVOEFGYSA-N. The full InChI is InChI=1S/C38H49N7O9S2/c1-56(52,53)44-19-17-25(22-44)34(48)41-28(35(49)43-38-42-29(23-55-38)24-9-3-2-4-10-24)12-5-6-18-39-31(46)14-8-20-54-30-13-7-11-27-33(30)37(51)45(36(27)50)26-15-16-32(47)40-21-26/h2-4,7,9-11,13,25-26,28-29,38,42H,5-6,8,12,14-23H2,1H3,(H,39,46)(H,40,47)(H,41,48)(H,43,49)/t25?,26?,28-,29?,38?/m0/s1.
What are the key properties of N-[(2S)-6-[4-[1,3-dioxo-2-(6-oxopiperidin-3-yl)isoindol-4-yl]oxybutanoylamino]-1-oxo-1-[(4-phenyl-1,3-thiazolidin-2-yl)amino]hexan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide?
N-[(2S)-6-[4-[1,3-dioxo-2-(6-oxopiperidin-3-yl)isoindol-4-yl]oxybutanoylamino]-1-oxo-1-[(4-phenyl-1,3-thiazolidin-2-yl)amino]hexan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide has a molecular weight of 811.98 g/mol, XLogP of 1.25, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-6-[4-[1,3-dioxo-2-(6-oxopiperidin-3-yl)isoindol-4-yl]oxybutanoylamino]-1-oxo-1-[(4-phenyl-1,3-thiazolidin-2-yl)amino]hexan-2-yl]-1-methylsulfonylpyrrolidine-3-carboxamide is sourced from PubChem (CID 156819712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).