(2S)-3-[(2S)-1-[3-(2,3-dihydro-1H-inden-2-yl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbothioic S-acid

C22H28N2O3S — CID 22852978

IUPAC(2S)-3-[(2S)-1-[3-(2,3-dihydro-1H-inden-2-yl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbothioic S-acid
SMILESO=C(S)[C@H]1NCCC1C(=O)[C@@H]1CCCN1C(=O)CCC1Cc2ccccc2C1
InChIInChI=1S/C22H28N2O3S/c25-19(8-7-14-12-15-4-1-2-5-16(15)13-14)24-11-3-6-18(24)21(26)17-9-10-23-20(17)22(27)28/h1-2,4-5,14,17-18,20,23H,3,6-13H2,(H,27,28)/t17?,18-,20-/m0/s1
InChIKeyMKWSRIVMKCRDGL-WSTRIDTPSA-N
MW400.54 g/mol
LogP2.18
Rot. Bonds6

About (2S)-3-[(2S)-1-[3-(2,3-dihydro-1H-inden-2-yl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbothioic S-acid

(2S)-3-[(2S)-1-[3-(2,3-dihydro-1H-inden-2-yl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbothioic S-acid (PubChem CID 22852978) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is (2S)-3-[(2S)-1-[3-(2,3-dihydro-1H-inden-2-yl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbothioic S-acid.

Molecular Properties

Compound Name(2S)-3-[(2S)-1-[3-(2,3-dihydro-1H-inden-2-yl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbothioic S-acid
PubChem CID22852978
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name(2S)-3-[(2S)-1-[3-(2,3-dihydro-1H-inden-2-yl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbothioic S-acid
SMILESO=C(S)[C@H]1NCCC1C(=O)[C@@H]1CCCN1C(=O)CCC1Cc2ccccc2C1
InChIInChI=1S/C22H28N2O3S/c25-19(8-7-14-12-15-4-1-2-5-16(15)13-14)24-11-3-6-18(24)21(26)17-9-10-23-20(17)22(27)28/h1-2,4-5,14,17-18,20,23H,3,6-13H2,(H,27,28)/t17?,18-,20-/m0/s1
InChIKeyMKWSRIVMKCRDGL-WSTRIDTPSA-N
XLogP2.18
TPSA66.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-[(2S)-1-[4-(2,3-dihydro-1H-inden-2-yl)butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbothioic S-acid
CID 22852988
(2R)-1-[3-(2,3-dihydro-1H-inden-2-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 54494835
(2S)-4-sulfanylidene-3-[(2S)-1-[3-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde
CID 22852984
1-[(2S)-2-[(2S)-2-(diethoxymethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-3-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]propan-1-one
CID 22852946
(2S)-1-[2-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 15021264
(2S)-1-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 15021263
(2R)-1-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 54196372
1-[(2R)-2-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)ethanone
CID 70047944
ethyl (2S)-1-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylate
CID 57027545
(2R,3R)-2-methyl-1-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]piperidine-3-carboxylic acid
CID 122115861
(2S)-1-[(2R)-1-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 67757838
2-(1,2,3,4-tetrahydronaphthalen-2-yl)-1-[(2R)-2-(1,3-thiazolidine-3-carbothioyl)pyrrolidin-3-yl]ethanone
CID 57183419

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2S)-1-[3-(2,3-dihydro-1H-inden-2-yl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbothioic S-acid?
The IUPAC name of (2S)-3-[(2S)-1-[3-(2,3-dihydro-1H-inden-2-yl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbothioic S-acid (CID 22852978) is (2S)-3-[(2S)-1-[3-(2,3-dihydro-1H-inden-2-yl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbothioic S-acid.
What is the SMILES notation for (2S)-3-[(2S)-1-[3-(2,3-dihydro-1H-inden-2-yl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbothioic S-acid?
The canonical SMILES for (2S)-3-[(2S)-1-[3-(2,3-dihydro-1H-inden-2-yl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbothioic S-acid is O=C(S)[C@H]1NCCC1C(=O)[C@@H]1CCCN1C(=O)CCC1Cc2ccccc2C1.
What is the InChIKey of (2S)-3-[(2S)-1-[3-(2,3-dihydro-1H-inden-2-yl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbothioic S-acid?
The InChIKey is MKWSRIVMKCRDGL-WSTRIDTPSA-N. The full InChI is InChI=1S/C22H28N2O3S/c25-19(8-7-14-12-15-4-1-2-5-16(15)13-14)24-11-3-6-18(24)21(26)17-9-10-23-20(17)22(27)28/h1-2,4-5,14,17-18,20,23H,3,6-13H2,(H,27,28)/t17?,18-,20-/m0/s1.
What are the key properties of (2S)-3-[(2S)-1-[3-(2,3-dihydro-1H-inden-2-yl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbothioic S-acid?
(2S)-3-[(2S)-1-[3-(2,3-dihydro-1H-inden-2-yl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbothioic S-acid has a molecular weight of 400.54 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2S)-1-[3-(2,3-dihydro-1H-inden-2-yl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbothioic S-acid is sourced from PubChem (CID 22852978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).