1-[2-[[3-hydroxy-2-[(3-hydroxy-4-methyl-2-nitrobenzoyl)amino]butanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

C22H30N4O9 — CID 5037989

IUPAC1-[2-[[3-hydroxy-2-[(3-hydroxy-4-methyl-2-nitrobenzoyl)amino]butanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)O)C(C)C)C(C)O)c([N+](=O)[O-])c1O
InChIInChI=1S/C22H30N4O9/c1-10(2)15(21(31)25-9-5-6-14(25)22(32)33)23-20(30)16(12(4)27)24-19(29)13-8-7-11(3)18(28)17(13)26(34)35/h7-8,10,12,14-16,27-28H,5-6,9H2,1-4H3,(H,23,30)(H,24,29)(H,32,33)
InChIKeyXZIFCEZYICLXSV-UHFFFAOYSA-N
MW494.50 g/mol
LogP0.30
Rot. Bonds9

About 1-[2-[[3-hydroxy-2-[(3-hydroxy-4-methyl-2-nitrobenzoyl)amino]butanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[3-hydroxy-2-[(3-hydroxy-4-methyl-2-nitrobenzoyl)amino]butanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 5037989) has the molecular formula C22H30N4O9 and a molecular weight of 494.50 g/mol. Its IUPAC name is 1-[2-[[3-hydroxy-2-[(3-hydroxy-4-methyl-2-nitrobenzoyl)amino]butanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[3-hydroxy-2-[(3-hydroxy-4-methyl-2-nitrobenzoyl)amino]butanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
PubChem CID5037989
Molecular FormulaC22H30N4O9
Molecular Weight494.50 g/mol
Exact Mass494.20
IUPAC Name1-[2-[[3-hydroxy-2-[(3-hydroxy-4-methyl-2-nitrobenzoyl)amino]butanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)O)C(C)C)C(C)O)c([N+](=O)[O-])c1O
InChIInChI=1S/C22H30N4O9/c1-10(2)15(21(31)25-9-5-6-14(25)22(32)33)23-20(30)16(12(4)27)24-19(29)13-8-7-11(3)18(28)17(13)26(34)35/h7-8,10,12,14-16,27-28H,5-6,9H2,1-4H3,(H,23,30)(H,24,29)(H,32,33)
InChIKeyXZIFCEZYICLXSV-UHFFFAOYSA-N
XLogP0.30
TPSA199.41 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 50.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(2-benzamido-3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 135315648
(2S)-1-[(2S)-2-benzamido-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 126678475
(2S)-1-[(2S)-2-[(2-chloro-4-propan-2-yloxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 68540806
1-[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18492564
1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 19940471
1-[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18491368
(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
CID 11627472
1-[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18224166
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 11684294
1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18484688
(2S)-1-[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 10129696
1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 22658473

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-hydroxy-2-[(3-hydroxy-4-methyl-2-nitrobenzoyl)amino]butanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[[3-hydroxy-2-[(3-hydroxy-4-methyl-2-nitrobenzoyl)amino]butanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid (CID 5037989) is 1-[2-[[3-hydroxy-2-[(3-hydroxy-4-methyl-2-nitrobenzoyl)amino]butanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[[3-hydroxy-2-[(3-hydroxy-4-methyl-2-nitrobenzoyl)amino]butanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[[3-hydroxy-2-[(3-hydroxy-4-methyl-2-nitrobenzoyl)amino]butanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid is Cc1ccc(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)O)C(C)C)C(C)O)c([N+](=O)[O-])c1O.
What is the InChIKey of 1-[2-[[3-hydroxy-2-[(3-hydroxy-4-methyl-2-nitrobenzoyl)amino]butanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XZIFCEZYICLXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O9/c1-10(2)15(21(31)25-9-5-6-14(25)22(32)33)23-20(30)16(12(4)27)24-19(29)13-8-7-11(3)18(28)17(13)26(34)35/h7-8,10,12,14-16,27-28H,5-6,9H2,1-4H3,(H,23,30)(H,24,29)(H,32,33).
What are the key properties of 1-[2-[[3-hydroxy-2-[(3-hydroxy-4-methyl-2-nitrobenzoyl)amino]butanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?
1-[2-[[3-hydroxy-2-[(3-hydroxy-4-methyl-2-nitrobenzoyl)amino]butanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 494.50 g/mol, XLogP of 0.30, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-hydroxy-2-[(3-hydroxy-4-methyl-2-nitrobenzoyl)amino]butanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 5037989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).