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

C18H21ClN4O6 — CID 18623680

IUPAC3-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESNc1ccc(C(=O)NCC(=O)N2CCCC2C(=O)NC(C=O)CC(=O)O)cc1Cl
InChIInChI=1S/C18H21ClN4O6/c19-12-6-10(3-4-13(12)20)17(28)21-8-15(25)23-5-1-2-14(23)18(29)22-11(9-24)7-16(26)27/h3-4,6,9,11,14H,1-2,5,7-8,20H2,(H,21,28)(H,22,29)(H,26,27)
InChIKeyDEEMGSXBYFIDKS-UHFFFAOYSA-N
MW424.84 g/mol
LogP-0.20
Rot. Bonds8

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

3-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 18623680) has the molecular formula C18H21ClN4O6 and a molecular weight of 424.84 g/mol. Its IUPAC name is 3-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
PubChem CID18623680
Molecular FormulaC18H21ClN4O6
Molecular Weight424.84 g/mol
Exact Mass424.11
IUPAC Name3-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESNc1ccc(C(=O)NCC(=O)N2CCCC2C(=O)NC(C=O)CC(=O)O)cc1Cl
InChIInChI=1S/C18H21ClN4O6/c19-12-6-10(3-4-13(12)20)17(28)21-8-15(25)23-5-1-2-14(23)18(29)22-11(9-24)7-16(26)27/h3-4,6,9,11,14H,1-2,5,7-8,20H2,(H,21,28)(H,22,29)(H,26,27)
InChIKeyDEEMGSXBYFIDKS-UHFFFAOYSA-N
XLogP-0.20
TPSA158.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.84
LogP ≤ 5-0.20
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]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (CID 18623680) is 3-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is Nc1ccc(C(=O)NCC(=O)N2CCCC2C(=O)NC(C=O)CC(=O)O)cc1Cl.
What is the InChIKey of 3-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is DEEMGSXBYFIDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O6/c19-12-6-10(3-4-13(12)20)17(28)21-8-15(25)23-5-1-2-14(23)18(29)22-11(9-24)7-16(26)27/h3-4,6,9,11,14H,1-2,5,7-8,20H2,(H,21,28)(H,22,29)(H,26,27).
What are the key properties of 3-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
3-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 424.84 g/mol, XLogP of -0.20, 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]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18623680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).