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

C18H19ClF2N4O6 — CID 59043825

IUPAC(3S)-3-[[(2S)-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)C[C@H]2C(=O)N[C@H](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)/t10-,13-/m0/s1
InChIKeyRKNNBZDGRBHOPM-GWCFXTLKSA-N
MW460.82 g/mol
LogP0.05
Rot. Bonds8

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

(3S)-3-[[(2S)-1-[2-[(4-amino-3-chlorobenzoyl)amino]acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 59043825) has the molecular formula C18H19ClF2N4O6 and a molecular weight of 460.82 g/mol. Its IUPAC name is (3S)-3-[[(2S)-1-[2-[(4-amino-3-chlorobenzoyl)amino]acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-1-[2-[(4-amino-3-chlorobenzoyl)amino]acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
PubChem CID59043825
Molecular FormulaC18H19ClF2N4O6
Molecular Weight460.82 g/mol
Exact Mass460.10
IUPAC Name(3S)-3-[[(2S)-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)C[C@H]2C(=O)N[C@H](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)/t10-,13-/m0/s1
InChIKeyRKNNBZDGRBHOPM-GWCFXTLKSA-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 (3S)-3-[[(2S)-1-[2-[(4-amino-3-chlorobenzoyl)amino]acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-1-[2-[(4-amino-3-chlorobenzoyl)amino]acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (CID 59043825) is (3S)-3-[[(2S)-1-[2-[(4-amino-3-chlorobenzoyl)amino]acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-1-[2-[(4-amino-3-chlorobenzoyl)amino]acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-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)C[C@H]2C(=O)N[C@H](C=O)CC(=O)O)cc1Cl.
What is the InChIKey of (3S)-3-[[(2S)-1-[2-[(4-amino-3-chlorobenzoyl)amino]acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is RKNNBZDGRBHOPM-GWCFXTLKSA-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)/t10-,13-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-1-[2-[(4-amino-3-chlorobenzoyl)amino]acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2S)-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 (3S)-3-[[(2S)-1-[2-[(4-amino-3-chlorobenzoyl)amino]acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59043825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).