[(2S)-1-[5-cyano-3-[5-[[3-dimethylarsanylpropyl(methyl)amino]methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]pyrrolidin-2-yl] N,N-dimethylcarbamate

C37H46AsN5O7S — CID 87847228

IUPAC[(2S)-1-[5-cyano-3-[5-[[3-dimethylarsanylpropyl(methyl)amino]methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]pyrrolidin-2-yl] N,N-dimethylcarbamate
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(c3cc(CN(C)CCC[As](C)C)ccc3OC)(N3CCC[C@@H]3OC(=O)N(C)C)c3cc(C#N)ccc32)cc1
InChIInChI=1S/C37H46AsN5O7S/c1-38(2)19-9-20-41(5)25-27-12-18-33(49-7)31(23-27)37(42-21-8-10-34(42)50-36(45)40(3)4)30-22-26(24-39)11-17-32(30)43(35(37)44)51(46,47)29-15-13-28(48-6)14-16-29/h11-18,22-23,34H,8-10,19-21,25H2,1-7H3/t34-,37?/m0/s1
InChIKeyVFQFCPNLRMNOMD-ZTPFDXHGSA-N
MW779.79 g/mol
LogP5.25
Rot. Bonds13

About [(2S)-1-[5-cyano-3-[5-[[3-dimethylarsanylpropyl(methyl)amino]methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]pyrrolidin-2-yl] N,N-dimethylcarbamate

[(2S)-1-[5-cyano-3-[5-[[3-dimethylarsanylpropyl(methyl)amino]methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]pyrrolidin-2-yl] N,N-dimethylcarbamate (PubChem CID 87847228) has the molecular formula C37H46AsN5O7S and a molecular weight of 779.79 g/mol. Its IUPAC name is [(2S)-1-[5-cyano-3-[5-[[3-dimethylarsanylpropyl(methyl)amino]methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]pyrrolidin-2-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[(2S)-1-[5-cyano-3-[5-[[3-dimethylarsanylpropyl(methyl)amino]methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]pyrrolidin-2-yl] N,N-dimethylcarbamate
PubChem CID87847228
Molecular FormulaC37H46AsN5O7S
Molecular Weight779.79 g/mol
Exact Mass779.23
IUPAC Name[(2S)-1-[5-cyano-3-[5-[[3-dimethylarsanylpropyl(methyl)amino]methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]pyrrolidin-2-yl] N,N-dimethylcarbamate
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(c3cc(CN(C)CCC[As](C)C)ccc3OC)(N3CCC[C@@H]3OC(=O)N(C)C)c3cc(C#N)ccc32)cc1
InChIInChI=1S/C37H46AsN5O7S/c1-38(2)19-9-20-41(5)25-27-12-18-33(49-7)31(23-27)37(42-21-8-10-34(42)50-36(45)40(3)4)30-22-26(24-39)11-17-32(30)43(35(37)44)51(46,47)29-15-13-28(48-6)14-16-29/h11-18,22-23,34H,8-10,19-21,25H2,1-7H3/t34-,37?/m0/s1
InChIKeyVFQFCPNLRMNOMD-ZTPFDXHGSA-N
XLogP5.25
TPSA132.72 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.79
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[5-cyano-3-[5-[[3-dimethylarsanylpropyl(methyl)amino]methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]pyrrolidin-2-yl] N,N-dimethylcarbamate?
The IUPAC name of [(2S)-1-[5-cyano-3-[5-[[3-dimethylarsanylpropyl(methyl)amino]methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]pyrrolidin-2-yl] N,N-dimethylcarbamate (CID 87847228) is [(2S)-1-[5-cyano-3-[5-[[3-dimethylarsanylpropyl(methyl)amino]methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]pyrrolidin-2-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [(2S)-1-[5-cyano-3-[5-[[3-dimethylarsanylpropyl(methyl)amino]methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]pyrrolidin-2-yl] N,N-dimethylcarbamate?
The canonical SMILES for [(2S)-1-[5-cyano-3-[5-[[3-dimethylarsanylpropyl(methyl)amino]methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]pyrrolidin-2-yl] N,N-dimethylcarbamate is COc1ccc(S(=O)(=O)N2C(=O)C(c3cc(CN(C)CCC[As](C)C)ccc3OC)(N3CCC[C@@H]3OC(=O)N(C)C)c3cc(C#N)ccc32)cc1.
What is the InChIKey of [(2S)-1-[5-cyano-3-[5-[[3-dimethylarsanylpropyl(methyl)amino]methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]pyrrolidin-2-yl] N,N-dimethylcarbamate?
The InChIKey is VFQFCPNLRMNOMD-ZTPFDXHGSA-N. The full InChI is InChI=1S/C37H46AsN5O7S/c1-38(2)19-9-20-41(5)25-27-12-18-33(49-7)31(23-27)37(42-21-8-10-34(42)50-36(45)40(3)4)30-22-26(24-39)11-17-32(30)43(35(37)44)51(46,47)29-15-13-28(48-6)14-16-29/h11-18,22-23,34H,8-10,19-21,25H2,1-7H3/t34-,37?/m0/s1.
What are the key properties of [(2S)-1-[5-cyano-3-[5-[[3-dimethylarsanylpropyl(methyl)amino]methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]pyrrolidin-2-yl] N,N-dimethylcarbamate?
[(2S)-1-[5-cyano-3-[5-[[3-dimethylarsanylpropyl(methyl)amino]methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]pyrrolidin-2-yl] N,N-dimethylcarbamate has a molecular weight of 779.79 g/mol, XLogP of 5.25, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[5-cyano-3-[5-[[3-dimethylarsanylpropyl(methyl)amino]methyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-2-oxoindol-3-yl]pyrrolidin-2-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 87847228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).