(3R,5S)-5-[[5-[(4,5-difluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-3,5-dihydroxypentanoic acid

C21H21F2N3O6 — CID 91399003

About (3R,5S)-5-[[5-[(4,5-difluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-3,5-dihydroxypentanoic acid

(3R,5S)-5-[[5-[(4,5-difluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-3,5-dihydroxypentanoic acid (PubChem CID 91399003) has the molecular formula C21H21F2N3O6 and a molecular weight of 449.41 g/mol. Its IUPAC name is (3R,5S)-5-[[5-[(4,5-difluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-3,5-dihydroxypentanoic acid.

Molecular Properties

• Compound Name: (3R,5S)-5-[[5-[(4,5-difluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-3,5-dihydroxypentanoic acid
• PubChem CID: 91399003
• Molecular Formula: C21H21F2N3O6
• Molecular Weight: 449.41 g/mol
• Exact Mass: 449.14
• IUPAC Name: (3R,5S)-5-[[5-[(4,5-difluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-3,5-dihydroxypentanoic acid
• SMILES: Cc1[nH]c(C=C2C(=O)Nc3ccc(F)c(F)c32)c(C)c1C(=O)N[C@@H](O)C[C@@H](O)CC(=O)O
• InChI: InChI=1S/C21H21F2N3O6/c1-8-14(7-11-18-13(25-20(11)31)4-3-12(22)19(18)23)24-9(2)17(8)21(32)26-15(28)5-10(27)6-16(29)30/h3-4,7,10,15,24,27-28H,5-6H2,1-2H3,(H,25,31)(H,26,32)(H,29,30)/t10-,15+/m1/s1
• InChIKey: KDWVUVHCDGHPEE-BMIGLBTASA-N
• XLogP: 1.68
• TPSA: 151.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.41
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[[5-[(4,5-difluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-3,5-dihydroxypentanoic acid?

The IUPAC name of (3R,5S)-5-[[5-[(4,5-difluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-3,5-dihydroxypentanoic acid (CID 91399003) is (3R,5S)-5-[[5-[(4,5-difluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-3,5-dihydroxypentanoic acid.

What is the SMILES notation for (3R,5S)-5-[[5-[(4,5-difluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-3,5-dihydroxypentanoic acid?

The canonical SMILES for (3R,5S)-5-[[5-[(4,5-difluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-3,5-dihydroxypentanoic acid is Cc1[nH]c(C=C2C(=O)Nc3ccc(F)c(F)c32)c(C)c1C(=O)N[C@@H](O)C[C@@H](O)CC(=O)O.

What is the InChIKey of (3R,5S)-5-[[5-[(4,5-difluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-3,5-dihydroxypentanoic acid?

The InChIKey is KDWVUVHCDGHPEE-BMIGLBTASA-N. The full InChI is InChI=1S/C21H21F2N3O6/c1-8-14(7-11-18-13(25-20(11)31)4-3-12(22)19(18)23)24-9(2)17(8)21(32)26-15(28)5-10(27)6-16(29)30/h3-4,7,10,15,24,27-28H,5-6H2,1-2H3,(H,25,31)(H,26,32)(H,29,30)/t10-,15+/m1/s1.

What are the key properties of (3R,5S)-5-[[5-[(4,5-difluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-3,5-dihydroxypentanoic acid?

(3R,5S)-5-[[5-[(4,5-difluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-3,5-dihydroxypentanoic acid has a molecular weight of 449.41 g/mol, XLogP of 1.68, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-5-[[5-[(4,5-difluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-3,5-dihydroxypentanoic acid is sourced from PubChem (CID 91399003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).