3-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

C19H23ClN4O6 — CID 18623667

IUPAC3-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESCC(NC(=O)c1ccc(N)c(Cl)c1)C(=O)N1CCCC1C(=O)NC(C=O)CC(=O)O
InChIInChI=1S/C19H23ClN4O6/c1-10(22-17(28)11-4-5-14(21)13(20)7-11)19(30)24-6-2-3-15(24)18(29)23-12(9-25)8-16(26)27/h4-5,7,9-10,12,15H,2-3,6,8,21H2,1H3,(H,22,28)(H,23,29)(H,26,27)
InChIKeyGXURMHUJYQZFAV-UHFFFAOYSA-N
MW438.87 g/mol
LogP0.19
Rot. Bonds8

About 3-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

3-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 18623667) has the molecular formula C19H23ClN4O6 and a molecular weight of 438.87 g/mol. Its IUPAC name is 3-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
PubChem CID18623667
Molecular FormulaC19H23ClN4O6
Molecular Weight438.87 g/mol
Exact Mass438.13
IUPAC Name3-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESCC(NC(=O)c1ccc(N)c(Cl)c1)C(=O)N1CCCC1C(=O)NC(C=O)CC(=O)O
InChIInChI=1S/C19H23ClN4O6/c1-10(22-17(28)11-4-5-14(21)13(20)7-11)19(30)24-6-2-3-15(24)18(29)23-12(9-25)8-16(26)27/h4-5,7,9-10,12,15H,2-3,6,8,21H2,1H3,(H,22,28)(H,23,29)(H,26,27)
InChIKeyGXURMHUJYQZFAV-UHFFFAOYSA-N
XLogP0.19
TPSA158.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.87
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (CID 18623667) is 3-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is CC(NC(=O)c1ccc(N)c(Cl)c1)C(=O)N1CCCC1C(=O)NC(C=O)CC(=O)O.
What is the InChIKey of 3-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is GXURMHUJYQZFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O6/c1-10(22-17(28)11-4-5-14(21)13(20)7-11)19(30)24-6-2-3-15(24)18(29)23-12(9-25)8-16(26)27/h4-5,7,9-10,12,15H,2-3,6,8,21H2,1H3,(H,22,28)(H,23,29)(H,26,27).
What are the key properties of 3-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
3-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 438.87 g/mol, XLogP of 0.19, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18623667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).