(1S)-1-[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid

C30H25N7O6 — CID 91550413

About (1S)-1-[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid

(1S)-1-[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 91550413) has the molecular formula C30H25N7O6 and a molecular weight of 579.57 g/mol. Its IUPAC name is (1S)-1-[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

• Compound Name: (1S)-1-[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
• PubChem CID: 91550413
• Molecular Formula: C30H25N7O6
• Molecular Weight: 579.57 g/mol
• Exact Mass: 579.19
• IUPAC Name: (1S)-1-[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
• SMILES: Nc1c(NCc2cccc(CNC(=O)c3cc(C(=O)N[C@H]4CCc5cc(C(=O)O)ccc54)nc4ccnn34)c2)c(=O)c1=O
• InChI: InChI=1S/C30H25N7O6/c31-24-25(27(39)26(24)38)32-13-15-2-1-3-16(10-15)14-33-29(41)22-12-21(35-23-8-9-34-37(22)23)28(40)36-20-7-5-17-11-18(30(42)43)4-6-19(17)20/h1-4,6,8-12,20,32H,5,7,13-14,31H2,(H,33,41)(H,36,40)(H,42,43)/t20-/m0/s1
• InChIKey: WPFSWLXKKQNPSY-FQEVSTJZSA-N
• XLogP: 1.57
• TPSA: 197.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.57
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?

The IUPAC name of (1S)-1-[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (CID 91550413) is (1S)-1-[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.

What is the SMILES notation for (1S)-1-[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?

The canonical SMILES for (1S)-1-[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is Nc1c(NCc2cccc(CNC(=O)c3cc(C(=O)N[C@H]4CCc5cc(C(=O)O)ccc54)nc4ccnn34)c2)c(=O)c1=O.

What is the InChIKey of (1S)-1-[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?

The InChIKey is WPFSWLXKKQNPSY-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H25N7O6/c31-24-25(27(39)26(24)38)32-13-15-2-1-3-16(10-15)14-33-29(41)22-12-21(35-23-8-9-34-37(22)23)28(40)36-20-7-5-17-11-18(30(42)43)4-6-19(17)20/h1-4,6,8-12,20,32H,5,7,13-14,31H2,(H,33,41)(H,36,40)(H,42,43)/t20-/m0/s1.

What are the key properties of (1S)-1-[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?

(1S)-1-[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 579.57 g/mol, XLogP of 1.57, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 91550413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).