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

C18H19ClF2N4O6 — CID 18623686

IUPAC3-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESNc1ccc(C(=O)NCC(=O)N2CC(F)(F)CC2C(=O)NC(C=O)CC(=O)O)cc1Cl
InChIInChI=1S/C18H19ClF2N4O6/c19-11-3-9(1-2-12(11)22)16(30)23-6-14(27)25-8-18(20,21)5-13(25)17(31)24-10(7-26)4-15(28)29/h1-3,7,10,13H,4-6,8,22H2,(H,23,30)(H,24,31)(H,28,29)
InChIKeyRKNNBZDGRBHOPM-UHFFFAOYSA-N
MW460.82 g/mol
LogP0.05
Rot. Bonds8

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

3-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 18623686) has the molecular formula C18H19ClF2N4O6 and a molecular weight of 460.82 g/mol. Its IUPAC name is 3-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
PubChem CID18623686
Molecular FormulaC18H19ClF2N4O6
Molecular Weight460.82 g/mol
Exact Mass460.10
IUPAC Name3-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESNc1ccc(C(=O)NCC(=O)N2CC(F)(F)CC2C(=O)NC(C=O)CC(=O)O)cc1Cl
InChIInChI=1S/C18H19ClF2N4O6/c19-11-3-9(1-2-12(11)22)16(30)23-6-14(27)25-8-18(20,21)5-13(25)17(31)24-10(7-26)4-15(28)29/h1-3,7,10,13H,4-6,8,22H2,(H,23,30)(H,24,31)(H,28,29)
InChIKeyRKNNBZDGRBHOPM-UHFFFAOYSA-N
XLogP0.05
TPSA158.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.82
LogP ≤ 50.05
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]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (CID 18623686) is 3-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is Nc1ccc(C(=O)NCC(=O)N2CC(F)(F)CC2C(=O)NC(C=O)CC(=O)O)cc1Cl.
What is the InChIKey of 3-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is RKNNBZDGRBHOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF2N4O6/c19-11-3-9(1-2-12(11)22)16(30)23-6-14(27)25-8-18(20,21)5-13(25)17(31)24-10(7-26)4-15(28)29/h1-3,7,10,13H,4-6,8,22H2,(H,23,30)(H,24,31)(H,28,29).
What are the key properties of 3-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
3-[[1-[2-[(4-amino-3-chlorobenzoyl)amino]acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 460.82 g/mol, XLogP of 0.05, 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]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18623686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).