(1S)-1-[[6-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid

C28H23FN6O6 — CID 11592134

About (1S)-1-[[6-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid

(1S)-1-[[6-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 11592134) has the molecular formula C28H23FN6O6 and a molecular weight of 558.53 g/mol. Its IUPAC name is (1S)-1-[[6-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

• Compound Name: (1S)-1-[[6-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
• PubChem CID: 11592134
• Molecular Formula: C28H23FN6O6
• Molecular Weight: 558.53 g/mol
• Exact Mass: 558.17
• IUPAC Name: (1S)-1-[[6-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
• SMILES: Nc1c(NCc2cc(CNC(=O)c3cc(C(=O)N[C@H]4CCc5cc(C(=O)O)ccc54)ncn3)ccc2F)c(=O)c1=O
• InChI: InChI=1S/C28H23FN6O6/c29-18-5-1-13(7-16(18)11-31-23-22(30)24(36)25(23)37)10-32-26(38)20-9-21(34-12-33-20)27(39)35-19-6-3-14-8-15(28(40)41)2-4-17(14)19/h1-2,4-5,7-9,12,19,31H,3,6,10-11,30H2,(H,32,38)(H,35,39)(H,40,41)/t19-/m0/s1
• InChIKey: PRKZBCPRMPKRBL-IBGZPJMESA-N
• XLogP: 1.45
• TPSA: 193.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.53
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[6-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?

The IUPAC name of (1S)-1-[[6-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (CID 11592134) is (1S)-1-[[6-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.

What is the SMILES notation for (1S)-1-[[6-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?

The canonical SMILES for (1S)-1-[[6-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is Nc1c(NCc2cc(CNC(=O)c3cc(C(=O)N[C@H]4CCc5cc(C(=O)O)ccc54)ncn3)ccc2F)c(=O)c1=O.

What is the InChIKey of (1S)-1-[[6-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?

The InChIKey is PRKZBCPRMPKRBL-IBGZPJMESA-N. The full InChI is InChI=1S/C28H23FN6O6/c29-18-5-1-13(7-16(18)11-31-23-22(30)24(36)25(23)37)10-32-26(38)20-9-21(34-12-33-20)27(39)35-19-6-3-14-8-15(28(40)41)2-4-17(14)19/h1-2,4-5,7-9,12,19,31H,3,6,10-11,30H2,(H,32,38)(H,35,39)(H,40,41)/t19-/m0/s1.

What are the key properties of (1S)-1-[[6-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?

(1S)-1-[[6-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 558.53 g/mol, XLogP of 1.45, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[[6-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 11592134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).