(2S)-1-[(2S)-3-[[(2S)-3-[(2S)-2-carboxy-4,4-dimethoxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]-4,4-dimethoxypyrrolidine-2-carboxylic acid

C22H36N2O10S2 — CID 56977465

IUPAC(2S)-1-[(2S)-3-[[(2S)-3-[(2S)-2-carboxy-4,4-dimethoxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]-4,4-dimethoxypyrrolidine-2-carboxylic acid
SMILESCOC1(OC)C[C@@H](C(=O)O)N(C(=O)[C@H](C)CSSC[C@@H](C)C(=O)N2CC(OC)(OC)C[C@H]2C(=O)O)C1
InChIInChI=1S/C22H36N2O10S2/c1-13(17(25)23-11-21(31-3,32-4)7-15(23)19(27)28)9-35-36-10-14(2)18(26)24-12-22(33-5,34-6)8-16(24)20(29)30/h13-16H,7-12H2,1-6H3,(H,27,28)(H,29,30)/t13-,14-,15+,16+/m1/s1
InChIKeyJLEGBMTVHCTWOK-WCVJEAGWSA-N
MW552.67 g/mol
LogP0.99
Rot. Bonds13

About (2S)-1-[(2S)-3-[[(2S)-3-[(2S)-2-carboxy-4,4-dimethoxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]-4,4-dimethoxypyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-3-[[(2S)-3-[(2S)-2-carboxy-4,4-dimethoxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]-4,4-dimethoxypyrrolidine-2-carboxylic acid (PubChem CID 56977465) has the molecular formula C22H36N2O10S2 and a molecular weight of 552.67 g/mol. Its IUPAC name is (2S)-1-[(2S)-3-[[(2S)-3-[(2S)-2-carboxy-4,4-dimethoxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]-4,4-dimethoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-3-[[(2S)-3-[(2S)-2-carboxy-4,4-dimethoxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]-4,4-dimethoxypyrrolidine-2-carboxylic acid
PubChem CID56977465
Molecular FormulaC22H36N2O10S2
Molecular Weight552.67 g/mol
Exact Mass552.18
IUPAC Name(2S)-1-[(2S)-3-[[(2S)-3-[(2S)-2-carboxy-4,4-dimethoxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]-4,4-dimethoxypyrrolidine-2-carboxylic acid
SMILESCOC1(OC)C[C@@H](C(=O)O)N(C(=O)[C@H](C)CSSC[C@@H](C)C(=O)N2CC(OC)(OC)C[C@H]2C(=O)O)C1
InChIInChI=1S/C22H36N2O10S2/c1-13(17(25)23-11-21(31-3,32-4)7-15(23)19(27)28)9-35-36-10-14(2)18(26)24-12-22(33-5,34-6)8-16(24)20(29)30/h13-16H,7-12H2,1-6H3,(H,27,28)(H,29,30)/t13-,14-,15+,16+/m1/s1
InChIKeyJLEGBMTVHCTWOK-WCVJEAGWSA-N
XLogP0.99
TPSA152.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.67
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(3-acetylsulfanyl-2-methylpropanoyl)-5,5-dimethoxypiperidine-2-carboxylic acid
CID 20554187
(2'S)-1'-(3-acetylsulfanyl-2-methylpropanoyl)spiro[3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]dithiole-2,4'-pyrrolidine]-2'-carboxylic acid
CID 54023653
(8S)-7-(2-methyl-3-sulfanylpropanoyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 12821192
(8S)-7-[(2S)-3-carboxy-2-methylpropanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 22818935
4,4-dimethoxypyrrolidine-1,2-dicarboxamide
CID 141098654
1-[(2S)-2-methyl-3-methylsulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 69024152
(4S)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 12889997
7-(2-methyl-3-sulfanylpropanoyl)-4-oxo-1-thia-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 20554222
(2S,4R)-4-benzamido-1-[3-[[3-[(2S,4R)-4-benzamido-2-carboxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18596069
(2S)-1-[(2S)-3-[[(2R)-2-[[(2S)-3-[(2S)-2-carboxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-7-methyloctyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 165172970
5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 163881829
1-[3-[2-[[3-(2-carboxypyrrolidin-1-yl)-2-methyl-3-oxopropyl]disulfanyl]nonyldisulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 163263934

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-3-[[(2S)-3-[(2S)-2-carboxy-4,4-dimethoxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]-4,4-dimethoxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-3-[[(2S)-3-[(2S)-2-carboxy-4,4-dimethoxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]-4,4-dimethoxypyrrolidine-2-carboxylic acid (CID 56977465) is (2S)-1-[(2S)-3-[[(2S)-3-[(2S)-2-carboxy-4,4-dimethoxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]-4,4-dimethoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-3-[[(2S)-3-[(2S)-2-carboxy-4,4-dimethoxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]-4,4-dimethoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-3-[[(2S)-3-[(2S)-2-carboxy-4,4-dimethoxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]-4,4-dimethoxypyrrolidine-2-carboxylic acid is COC1(OC)C[C@@H](C(=O)O)N(C(=O)[C@H](C)CSSC[C@@H](C)C(=O)N2CC(OC)(OC)C[C@H]2C(=O)O)C1.
What is the InChIKey of (2S)-1-[(2S)-3-[[(2S)-3-[(2S)-2-carboxy-4,4-dimethoxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]-4,4-dimethoxypyrrolidine-2-carboxylic acid?
The InChIKey is JLEGBMTVHCTWOK-WCVJEAGWSA-N. The full InChI is InChI=1S/C22H36N2O10S2/c1-13(17(25)23-11-21(31-3,32-4)7-15(23)19(27)28)9-35-36-10-14(2)18(26)24-12-22(33-5,34-6)8-16(24)20(29)30/h13-16H,7-12H2,1-6H3,(H,27,28)(H,29,30)/t13-,14-,15+,16+/m1/s1.
What are the key properties of (2S)-1-[(2S)-3-[[(2S)-3-[(2S)-2-carboxy-4,4-dimethoxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]-4,4-dimethoxypyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-3-[[(2S)-3-[(2S)-2-carboxy-4,4-dimethoxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]-4,4-dimethoxypyrrolidine-2-carboxylic acid has a molecular weight of 552.67 g/mol, XLogP of 0.99, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-3-[[(2S)-3-[(2S)-2-carboxy-4,4-dimethoxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]-4,4-dimethoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 56977465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).