(2S)-2-[(E)-2-[1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl(sulfino)amino]ethenyl]-2-methylpyrrolidine-1-carboxylic acid

C21H27N3O5S — CID 175265672

IUPAC(2S)-2-[(E)-2-[1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl(sulfino)amino]ethenyl]-2-methylpyrrolidine-1-carboxylic acid
SMILESC[C@@]1(/C=C/N(C(=O)Nc2c3c(cc4c2CCC4)CCC3)S(=O)O)CCCN1C(=O)O
InChIInChI=1S/C21H27N3O5S/c1-21(9-4-11-23(21)20(26)27)10-12-24(30(28)29)19(25)22-18-16-7-2-5-14(16)13-15-6-3-8-17(15)18/h10,12-13H,2-9,11H2,1H3,(H,22,25)(H,26,27)(H,28,29)/b12-10+/t21-/m0/s1
InChIKeyXUHCLKQSWULGGK-ACUNGTFPSA-N
MW433.53 g/mol
LogP3.68
Rot. Bonds4

About (2S)-2-[(E)-2-[1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl(sulfino)amino]ethenyl]-2-methylpyrrolidine-1-carboxylic acid

(2S)-2-[(E)-2-[1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl(sulfino)amino]ethenyl]-2-methylpyrrolidine-1-carboxylic acid (PubChem CID 175265672) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is (2S)-2-[(E)-2-[1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl(sulfino)amino]ethenyl]-2-methylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[(E)-2-[1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl(sulfino)amino]ethenyl]-2-methylpyrrolidine-1-carboxylic acid
PubChem CID175265672
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC Name(2S)-2-[(E)-2-[1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl(sulfino)amino]ethenyl]-2-methylpyrrolidine-1-carboxylic acid
SMILESC[C@@]1(/C=C/N(C(=O)Nc2c3c(cc4c2CCC4)CCC3)S(=O)O)CCCN1C(=O)O
InChIInChI=1S/C21H27N3O5S/c1-21(9-4-11-23(21)20(26)27)10-12-24(30(28)29)19(25)22-18-16-7-2-5-14(16)13-15-6-3-8-17(15)18/h10,12-13H,2-9,11H2,1H3,(H,22,25)(H,26,27)(H,28,29)/b12-10+/t21-/m0/s1
InChIKeyXUHCLKQSWULGGK-ACUNGTFPSA-N
XLogP3.68
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(E)-2-[2-methyl-1-(2-methylpropyl)pyrrolidin-2-yl]ethenyl]sulfonylurea
CID 154996926
(2S)-2-formyl-2-methylpyrrolidine-1-carboxylic acid
CID 87642357
tert-butyl (2S)-2-[(E)-2-[N-[tert-butyl(diphenyl)silyl]-S-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfonimidoyl]ethenyl]-2-methylpyrrolidine-1-carboxylate
CID 165376916
1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea;S-(1-methylcyclopropyl)thiohydroxylamine
CID 154660315
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)sulfinyl]urea
CID 142529651
3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-3-oxopropanoic acid
CID 162650421
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1-methylazepan-4-yl)sulfinylurea
CID 137403189
1-(amino-methyl-oxo-λ6-sulfanylidene)-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea
CID 146603514
3-(5,6-diethyl-2,3-dihydro-1H-inden-4-yl)-1,1-dimethylurea
CID 171086952
(E)-3-(dimethylamino)-2-(methylamino)-1-(methylideneamino)prop-1-ene-1-sulfinic acid;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea;molecular hydrogen
CID 142529504
(2S)-2-[(E)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)ethenyl]pyrrolidine-1-carboxylic acid
CID 154996826
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[2-methoxyethyl(methyl)amino]sulfanylurea
CID 153403844

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(E)-2-[1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl(sulfino)amino]ethenyl]-2-methylpyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[(E)-2-[1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl(sulfino)amino]ethenyl]-2-methylpyrrolidine-1-carboxylic acid (CID 175265672) is (2S)-2-[(E)-2-[1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl(sulfino)amino]ethenyl]-2-methylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[(E)-2-[1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl(sulfino)amino]ethenyl]-2-methylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[(E)-2-[1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl(sulfino)amino]ethenyl]-2-methylpyrrolidine-1-carboxylic acid is C[C@@]1(/C=C/N(C(=O)Nc2c3c(cc4c2CCC4)CCC3)S(=O)O)CCCN1C(=O)O.
What is the InChIKey of (2S)-2-[(E)-2-[1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl(sulfino)amino]ethenyl]-2-methylpyrrolidine-1-carboxylic acid?
The InChIKey is XUHCLKQSWULGGK-ACUNGTFPSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-21(9-4-11-23(21)20(26)27)10-12-24(30(28)29)19(25)22-18-16-7-2-5-14(16)13-15-6-3-8-17(15)18/h10,12-13H,2-9,11H2,1H3,(H,22,25)(H,26,27)(H,28,29)/b12-10+/t21-/m0/s1.
What are the key properties of (2S)-2-[(E)-2-[1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl(sulfino)amino]ethenyl]-2-methylpyrrolidine-1-carboxylic acid?
(2S)-2-[(E)-2-[1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl(sulfino)amino]ethenyl]-2-methylpyrrolidine-1-carboxylic acid has a molecular weight of 433.53 g/mol, XLogP of 3.68, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(E)-2-[1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl(sulfino)amino]ethenyl]-2-methylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175265672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).