3-[1-[3-[3-(2-carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-5-[2-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

C39H45N5O13S3 — CID 101440511

IUPAC3-[1-[3-[3-(2-carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-5-[2-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)NCCOCCOCCNC(=O)c3cc(N4C(=O)CC(SCCC(=O)O)C4=O)cc(N4C(=O)CC(SCCC(=O)O)C4=O)c3)cccc12
InChIInChI=1S/C39H45N5O13S3/c1-42(2)29-7-3-6-28-27(29)5-4-8-32(28)60(54,55)41-12-14-57-16-15-56-13-11-40-37(51)24-19-25(43-33(45)22-30(38(43)52)58-17-9-35(47)48)21-26(20-24)44-34(46)23-31(39(44)53)59-18-10-36(49)50/h3-8,19-21,30-31,41H,9-18,22-23H2,1-2H3,(H,40,51)(H,47,48)(H,49,50)
InChIKeyVXDKHOVFPKNRHH-UHFFFAOYSA-N
MW888.01 g/mol
LogP2.33
Rot. Bonds23

About 3-[1-[3-[3-(2-carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-5-[2-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

3-[1-[3-[3-(2-carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-5-[2-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (PubChem CID 101440511) has the molecular formula C39H45N5O13S3 and a molecular weight of 888.01 g/mol. Its IUPAC name is 3-[1-[3-[3-(2-carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-5-[2-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[1-[3-[3-(2-carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-5-[2-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
PubChem CID101440511
Molecular FormulaC39H45N5O13S3
Molecular Weight888.01 g/mol
Exact Mass887.22
IUPAC Name3-[1-[3-[3-(2-carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-5-[2-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)NCCOCCOCCNC(=O)c3cc(N4C(=O)CC(SCCC(=O)O)C4=O)cc(N4C(=O)CC(SCCC(=O)O)C4=O)c3)cccc12
InChIInChI=1S/C39H45N5O13S3/c1-42(2)29-7-3-6-28-27(29)5-4-8-32(28)60(54,55)41-12-14-57-16-15-56-13-11-40-37(51)24-19-25(43-33(45)22-30(38(43)52)58-17-9-35(47)48)21-26(20-24)44-34(46)23-31(39(44)53)59-18-10-36(49)50/h3-8,19-21,30-31,41H,9-18,22-23H2,1-2H3,(H,40,51)(H,47,48)(H,49,50)
InChIKeyVXDKHOVFPKNRHH-UHFFFAOYSA-N
XLogP2.33
TPSA246.33 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.01
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 3-[1-[3-[3-(2-carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-5-[2-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid with MolForge

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Related Compounds

N-[5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentyl]-4-[3-[3-(hex-5-enylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butanamide
CID 101229416
5-(dimethylamino)-N-[2-(2-hexoxyethoxy)ethyl]naphthalene-1-sulfonamide
CID 137348720
5-(dimethylamino)-N-(3-propoxypropyl)naphthalene-1-sulfonamide
CID 3456348
N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-5-(dimethylamino)naphthalene-1-sulfonamide
CID 142573981
11-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-[2-(2-hydroxyethoxymethoxy)ethyl]undecanamide
CID 58954547
5-(dimethylamino)-N-(2-hydroxyethyl)naphthalene-1-sulfonamide
CID 12910720
N-[3-[2-[2-[3-(tert-butylamino)propoxy]ethoxy]ethoxy]propyl]-5-(dimethylamino)naphthalene-1-sulfonamide
CID 155460184
2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl prop-2-ynoate
CID 170856982
5-(dimethylamino)-N-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexyl]naphthalene-1-sulfonamide
CID 14008934
5-(dimethylamino)-N-[2-(2-hydroxyethylamino)ethyl]naphthalene-1-sulfonamide
CID 70948428
5-(dimethylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]naphthalene-1-sulfonamide
CID 10287154
[1-[2-[2-(benzenecarbonothioylsulfanyl)propanoylamino]ethylamino]-1-oxopropan-2-yl] benzenecarbodithioate;[1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino]-1-oxopropan-2-yl] benzenecarbodithioate;methane
CID 158053537

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-[3-(2-carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-5-[2-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The IUPAC name of 3-[1-[3-[3-(2-carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-5-[2-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (CID 101440511) is 3-[1-[3-[3-(2-carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-5-[2-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[1-[3-[3-(2-carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-5-[2-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The canonical SMILES for 3-[1-[3-[3-(2-carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-5-[2-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is CN(C)c1cccc2c(S(=O)(=O)NCCOCCOCCNC(=O)c3cc(N4C(=O)CC(SCCC(=O)O)C4=O)cc(N4C(=O)CC(SCCC(=O)O)C4=O)c3)cccc12.
What is the InChIKey of 3-[1-[3-[3-(2-carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-5-[2-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The InChIKey is VXDKHOVFPKNRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45N5O13S3/c1-42(2)29-7-3-6-28-27(29)5-4-8-32(28)60(54,55)41-12-14-57-16-15-56-13-11-40-37(51)24-19-25(43-33(45)22-30(38(43)52)58-17-9-35(47)48)21-26(20-24)44-34(46)23-31(39(44)53)59-18-10-36(49)50/h3-8,19-21,30-31,41H,9-18,22-23H2,1-2H3,(H,40,51)(H,47,48)(H,49,50).
What are the key properties of 3-[1-[3-[3-(2-carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-5-[2-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
3-[1-[3-[3-(2-carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-5-[2-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid has a molecular weight of 888.01 g/mol, XLogP of 2.33, 23 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-[3-(2-carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-5-[2-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is sourced from PubChem (CID 101440511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).