2-[6-[3-[3-(2-amino-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propyl]-20-ethyl-2,2-dimethyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]benzoic acid

C41H47N4O6S+ — CID 23528853

IUPAC2-[6-[3-[3-(2-amino-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propyl]-20-ethyl-2,2-dimethyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]benzoic acid
SMILESCCN1CCCc2cc3c(cc21)C(C)(C)c1cc2c(cc1=C3c1ccccc1C(=O)O)CCC[N+]=2CCCN1C(=O)CC(SCC(N)C(=O)O)C1=O
InChIInChI=1S/C41H46N4O6S/c1-4-43-14-7-10-24-18-28-30(20-33(24)43)41(2,3)31-21-34-25(19-29(31)37(28)26-12-5-6-13-27(26)39(48)49)11-8-15-44(34)16-9-17-45-36(46)22-35(38(45)47)52-23-32(42)40(50)51/h5-6,12-13,18-21,32,35H,4,7-11,14-17,22-23,42H2,1-3H3,(H-,48,49,50,51)/p+1
InChIKeyAIAZIGSAUNPGFZ-UHFFFAOYSA-O
MW723.92 g/mol
LogP3.14
Rot. Bonds11

About 2-[6-[3-[3-(2-amino-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propyl]-20-ethyl-2,2-dimethyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]benzoic acid

2-[6-[3-[3-(2-amino-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propyl]-20-ethyl-2,2-dimethyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]benzoic acid (PubChem CID 23528853) has the molecular formula C41H47N4O6S+ and a molecular weight of 723.92 g/mol. Its IUPAC name is 2-[6-[3-[3-(2-amino-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propyl]-20-ethyl-2,2-dimethyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]benzoic acid.

Molecular Properties

Compound Name2-[6-[3-[3-(2-amino-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propyl]-20-ethyl-2,2-dimethyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]benzoic acid
PubChem CID23528853
Molecular FormulaC41H47N4O6S+
Molecular Weight723.92 g/mol
Exact Mass723.32
IUPAC Name2-[6-[3-[3-(2-amino-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propyl]-20-ethyl-2,2-dimethyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]benzoic acid
SMILESCCN1CCCc2cc3c(cc21)C(C)(C)c1cc2c(cc1=C3c1ccccc1C(=O)O)CCC[N+]=2CCCN1C(=O)CC(SCC(N)C(=O)O)C1=O
InChIInChI=1S/C41H46N4O6S/c1-4-43-14-7-10-24-18-28-30(20-33(24)43)41(2,3)31-21-34-25(19-29(31)37(28)26-12-5-6-13-27(26)39(48)49)11-8-15-44(34)16-9-17-45-36(46)22-35(38(45)47)52-23-32(42)40(50)51/h5-6,12-13,18-21,32,35H,4,7-11,14-17,22-23,42H2,1-3H3,(H-,48,49,50,51)/p+1
InChIKeyAIAZIGSAUNPGFZ-UHFFFAOYSA-O
XLogP3.14
TPSA144.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500723.92
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[6-[3-[3-(2-amino-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propyl]-20-ethyl-2,2-dimethyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]benzoic acid with MolForge

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Related Compounds

2-(6,20-diethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid;(2,5-dioxopyrrolidin-1-yl) acetate;perchlorate
CID 169450608
4-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butyl-triphenylphosphanium
CID 138521860
2-[3-(2-amino-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl-triphenylphosphanium bromide
CID 138521797
3,6-dichloro-2-[6-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2,2,17,19,19,20-hexamethyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21),17-octaen-13-yl]benzoic acid
CID 126576926
(2R)-2-amino-3-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylpropanoic acid
CID 7036766
(2S)-2-amino-3-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylpropanoic acid
CID 7036768
(2S)-2-amino-3-[(3S)-2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid
CID 1153625
2-(2,2-dimethyl-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid
CID 126581154
3-[(3S)-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid
CID 92523012
9-(dimethylamino)-1-ethyl-11,11-dimethyl-3,4-dihydro-2H-naphtho[2,3-g]quinolin-6-one
CID 56959148
3-[3-(2-amino-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-4-methylbenzoic acid
CID 43843952
4-[3-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butyl-triphenylphosphanium bromide
CID 138521971

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-[3-(2-amino-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propyl]-20-ethyl-2,2-dimethyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]benzoic acid?
The IUPAC name of 2-[6-[3-[3-(2-amino-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propyl]-20-ethyl-2,2-dimethyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]benzoic acid (CID 23528853) is 2-[6-[3-[3-(2-amino-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propyl]-20-ethyl-2,2-dimethyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]benzoic acid.
What is the SMILES notation for 2-[6-[3-[3-(2-amino-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propyl]-20-ethyl-2,2-dimethyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]benzoic acid?
The canonical SMILES for 2-[6-[3-[3-(2-amino-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propyl]-20-ethyl-2,2-dimethyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]benzoic acid is CCN1CCCc2cc3c(cc21)C(C)(C)c1cc2c(cc1=C3c1ccccc1C(=O)O)CCC[N+]=2CCCN1C(=O)CC(SCC(N)C(=O)O)C1=O.
What is the InChIKey of 2-[6-[3-[3-(2-amino-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propyl]-20-ethyl-2,2-dimethyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]benzoic acid?
The InChIKey is AIAZIGSAUNPGFZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H46N4O6S/c1-4-43-14-7-10-24-18-28-30(20-33(24)43)41(2,3)31-21-34-25(19-29(31)37(28)26-12-5-6-13-27(26)39(48)49)11-8-15-44(34)16-9-17-45-36(46)22-35(38(45)47)52-23-32(42)40(50)51/h5-6,12-13,18-21,32,35H,4,7-11,14-17,22-23,42H2,1-3H3,(H-,48,49,50,51)/p+1.
What are the key properties of 2-[6-[3-[3-(2-amino-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propyl]-20-ethyl-2,2-dimethyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]benzoic acid?
2-[6-[3-[3-(2-amino-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propyl]-20-ethyl-2,2-dimethyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]benzoic acid has a molecular weight of 723.92 g/mol, XLogP of 3.14, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-[3-(2-amino-2-carboxyethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propyl]-20-ethyl-2,2-dimethyl-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl]benzoic acid is sourced from PubChem (CID 23528853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).