(2S)-1-[(2S)-1-[(2S)-5-amino-2-(ethylsulfonylamino)-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

C17H28N4O7S — CID 70427503

IUPAC(2S)-1-[(2S)-1-[(2S)-5-amino-2-(ethylsulfonylamino)-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCCS(=O)(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C17H28N4O7S/c1-2-29(27,28)19-11(7-8-14(18)22)15(23)20-9-3-5-12(20)16(24)21-10-4-6-13(21)17(25)26/h11-13,19H,2-10H2,1H3,(H2,18,22)(H,25,26)/t11-,12-,13-/m0/s1
InChIKeyHBFFQUUTVRTEMQ-AVGNSLFASA-N
MW432.50 g/mol
LogP-1.37
Rot. Bonds9

About (2S)-1-[(2S)-1-[(2S)-5-amino-2-(ethylsulfonylamino)-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-1-[(2S)-5-amino-2-(ethylsulfonylamino)-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 70427503) has the molecular formula C17H28N4O7S and a molecular weight of 432.50 g/mol. Its IUPAC name is (2S)-1-[(2S)-1-[(2S)-5-amino-2-(ethylsulfonylamino)-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-1-[(2S)-5-amino-2-(ethylsulfonylamino)-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID70427503
Molecular FormulaC17H28N4O7S
Molecular Weight432.50 g/mol
Exact Mass432.17
IUPAC Name(2S)-1-[(2S)-1-[(2S)-5-amino-2-(ethylsulfonylamino)-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCCS(=O)(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C17H28N4O7S/c1-2-29(27,28)19-11(7-8-14(18)22)15(23)20-9-3-5-12(20)16(24)21-10-4-6-13(21)17(25)26/h11-13,19H,2-10H2,1H3,(H2,18,22)(H,25,26)/t11-,12-,13-/m0/s1
InChIKeyHBFFQUUTVRTEMQ-AVGNSLFASA-N
XLogP-1.37
TPSA167.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 5-1.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18220790
1-[2-(butylsulfonylamino)-4-methylsulfonylbutanoyl]pyrrolidine-2-carboxylic acid
CID 154526033
(2S)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 11736661
(2S)-1-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 11902916
1-[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 18224302
1-[1-[2-(2-aminopropanoylamino)-4-carboxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18234862
(2R)-1-[(2R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 145455026
1-[5-amino-2-[[5-amino-2-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 18249033
1-[4-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 18293863
1-[5-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 18239063
1-[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 18484488
(2S)-1-[(2S)-1-[(2S)-6-amino-2-(diethylphosphorylamino)hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 70040105

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-1-[(2S)-5-amino-2-(ethylsulfonylamino)-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-1-[(2S)-5-amino-2-(ethylsulfonylamino)-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 70427503) is (2S)-1-[(2S)-1-[(2S)-5-amino-2-(ethylsulfonylamino)-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-1-[(2S)-5-amino-2-(ethylsulfonylamino)-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-1-[(2S)-5-amino-2-(ethylsulfonylamino)-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is CCS(=O)(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-1-[(2S)-5-amino-2-(ethylsulfonylamino)-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is HBFFQUUTVRTEMQ-AVGNSLFASA-N. The full InChI is InChI=1S/C17H28N4O7S/c1-2-29(27,28)19-11(7-8-14(18)22)15(23)20-9-3-5-12(20)16(24)21-10-4-6-13(21)17(25)26/h11-13,19H,2-10H2,1H3,(H2,18,22)(H,25,26)/t11-,12-,13-/m0/s1.
What are the key properties of (2S)-1-[(2S)-1-[(2S)-5-amino-2-(ethylsulfonylamino)-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-1-[(2S)-5-amino-2-(ethylsulfonylamino)-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 432.50 g/mol, XLogP of -1.37, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-1-[(2S)-5-amino-2-(ethylsulfonylamino)-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70427503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).