(2R)-2-[[(2S)-1-[(2S)-1-acetylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-amino-3-oxopropane-1-sulfonic acid

C15H24N4O7S — CID 102324392

IUPAC(2R)-2-[[(2S)-1-[(2S)-1-acetylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-amino-3-oxopropane-1-sulfonic acid
SMILESCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS(=O)(=O)O)C(N)=O
InChIInChI=1S/C15H24N4O7S/c1-9(20)18-6-3-5-12(18)15(23)19-7-2-4-11(19)14(22)17-10(13(16)21)8-27(24,25)26/h10-12H,2-8H2,1H3,(H2,16,21)(H,17,22)(H,24,25,26)/t10-,11-,12-/m0/s1
InChIKeyLCBPUSXMNYTCEW-SRVKXCTJSA-N
MW404.45 g/mol
LogP-2.15
Rot. Bonds6

About (2R)-2-[[(2S)-1-[(2S)-1-acetylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-amino-3-oxopropane-1-sulfonic acid

(2R)-2-[[(2S)-1-[(2S)-1-acetylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-amino-3-oxopropane-1-sulfonic acid (PubChem CID 102324392) has the molecular formula C15H24N4O7S and a molecular weight of 404.45 g/mol. Its IUPAC name is (2R)-2-[[(2S)-1-[(2S)-1-acetylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-amino-3-oxopropane-1-sulfonic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-1-[(2S)-1-acetylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-amino-3-oxopropane-1-sulfonic acid
PubChem CID102324392
Molecular FormulaC15H24N4O7S
Molecular Weight404.45 g/mol
Exact Mass404.14
IUPAC Name(2R)-2-[[(2S)-1-[(2S)-1-acetylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-amino-3-oxopropane-1-sulfonic acid
SMILESCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS(=O)(=O)O)C(N)=O
InChIInChI=1S/C15H24N4O7S/c1-9(20)18-6-3-5-12(18)15(23)19-7-2-4-11(19)14(22)17-10(13(16)21)8-27(24,25)26/h10-12H,2-8H2,1H3,(H2,16,21)(H,17,22)(H,24,25,26)/t10-,11-,12-/m0/s1
InChIKeyLCBPUSXMNYTCEW-SRVKXCTJSA-N
XLogP-2.15
TPSA167.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 5-2.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-1-[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 71245429
(2S)-1-[(2S)-1-acetylpyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide
CID 71357643
(2S)-1-[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]-N-[(2R)-1-amino-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 146239829
(2S)-1-[(2S)-1-acetylpyrrolidine-2-carbonyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide;ethane;molecular hydrogen
CID 155720528
(2S)-1-[(2S)-1-[(2S)-2-acetamidopropanoyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 101021354
2-[[1-[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18490528
(2S)-1-acetyl-N-[(2S)-1-[(2S)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 71401022
(2S)-1-acetyl-N-[2-[(2S)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxamide
CID 10127616
1-acetyl-N-[1-[2-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 20841867
(2S)-1-[(2S)-1-[(2R)-2-acetamido-3-[[(2R)-2-acetamido-3-[(2S)-2-[(2S)-2-[[(2S,3S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropyl]disulfanyl]propanoyl]pyrrolidine-2-carbonyl]-N-[(2S,3S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 73356039
4-amino-2-[[1-[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 18750968
(2S)-1-acetyl-N-(6-methyl-2,3-dioxooctan-4-yl)pyrrolidine-2-carboxamide
CID 143354832

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-1-[(2S)-1-acetylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-amino-3-oxopropane-1-sulfonic acid?
The IUPAC name of (2R)-2-[[(2S)-1-[(2S)-1-acetylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-amino-3-oxopropane-1-sulfonic acid (CID 102324392) is (2R)-2-[[(2S)-1-[(2S)-1-acetylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-amino-3-oxopropane-1-sulfonic acid.
What is the SMILES notation for (2R)-2-[[(2S)-1-[(2S)-1-acetylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-amino-3-oxopropane-1-sulfonic acid?
The canonical SMILES for (2R)-2-[[(2S)-1-[(2S)-1-acetylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-amino-3-oxopropane-1-sulfonic acid is CC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS(=O)(=O)O)C(N)=O.
What is the InChIKey of (2R)-2-[[(2S)-1-[(2S)-1-acetylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-amino-3-oxopropane-1-sulfonic acid?
The InChIKey is LCBPUSXMNYTCEW-SRVKXCTJSA-N. The full InChI is InChI=1S/C15H24N4O7S/c1-9(20)18-6-3-5-12(18)15(23)19-7-2-4-11(19)14(22)17-10(13(16)21)8-27(24,25)26/h10-12H,2-8H2,1H3,(H2,16,21)(H,17,22)(H,24,25,26)/t10-,11-,12-/m0/s1.
What are the key properties of (2R)-2-[[(2S)-1-[(2S)-1-acetylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-amino-3-oxopropane-1-sulfonic acid?
(2R)-2-[[(2S)-1-[(2S)-1-acetylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-amino-3-oxopropane-1-sulfonic acid has a molecular weight of 404.45 g/mol, XLogP of -2.15, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-1-[(2S)-1-acetylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-amino-3-oxopropane-1-sulfonic acid is sourced from PubChem (CID 102324392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).