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

C19H21ClF2N4O6 — CID 59043938

IUPAC(3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESC[C@H](NC(=O)c1ccc(N)c(Cl)c1)C(=O)N1CC(F)(F)C[C@H]1C(=O)N[C@H](C=O)CC(=O)O
InChIInChI=1S/C19H21ClF2N4O6/c1-9(24-16(30)10-2-3-13(23)12(20)4-10)18(32)26-8-19(21,22)6-14(26)17(31)25-11(7-27)5-15(28)29/h2-4,7,9,11,14H,5-6,8,23H2,1H3,(H,24,30)(H,25,31)(H,28,29)/t9-,11-,14-/m0/s1
InChIKeyZLRRBHUUDDFEMK-CHIMOYNISA-N
MW474.85 g/mol
LogP0.44
Rot. Bonds8

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

(3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 59043938) has the molecular formula C19H21ClF2N4O6 and a molecular weight of 474.85 g/mol. Its IUPAC name is (3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
PubChem CID59043938
Molecular FormulaC19H21ClF2N4O6
Molecular Weight474.85 g/mol
Exact Mass474.11
IUPAC Name(3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESC[C@H](NC(=O)c1ccc(N)c(Cl)c1)C(=O)N1CC(F)(F)C[C@H]1C(=O)N[C@H](C=O)CC(=O)O
InChIInChI=1S/C19H21ClF2N4O6/c1-9(24-16(30)10-2-3-13(23)12(20)4-10)18(32)26-8-19(21,22)6-14(26)17(31)25-11(7-27)5-15(28)29/h2-4,7,9,11,14H,5-6,8,23H2,1H3,(H,24,30)(H,25,31)(H,28,29)/t9-,11-,14-/m0/s1
InChIKeyZLRRBHUUDDFEMK-CHIMOYNISA-N
XLogP0.44
TPSA158.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.85
LogP ≤ 50.44
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'}

Analyze (3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (CID 59043938) is (3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is C[C@H](NC(=O)c1ccc(N)c(Cl)c1)C(=O)N1CC(F)(F)C[C@H]1C(=O)N[C@H](C=O)CC(=O)O.
What is the InChIKey of (3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is ZLRRBHUUDDFEMK-CHIMOYNISA-N. The full InChI is InChI=1S/C19H21ClF2N4O6/c1-9(24-16(30)10-2-3-13(23)12(20)4-10)18(32)26-8-19(21,22)6-14(26)17(31)25-11(7-27)5-15(28)29/h2-4,7,9,11,14H,5-6,8,23H2,1H3,(H,24,30)(H,25,31)(H,28,29)/t9-,11-,14-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 474.85 g/mol, XLogP of 0.44, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59043938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).