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

C31H28N6O6 — CID 58686838

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

(1S)-1-[[6-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-2,3-dihydro-1H-inden-5-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 58686838) has the molecular formula C31H28N6O6 and a molecular weight of 580.60 g/mol. Its IUPAC name is (1S)-1-[[6-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-2,3-dihydro-1H-inden-5-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

• Compound Name: (1S)-1-[[6-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-2,3-dihydro-1H-inden-5-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
• PubChem CID: 58686838
• Molecular Formula: C31H28N6O6
• Molecular Weight: 580.60 g/mol
• Exact Mass: 580.21
• IUPAC Name: (1S)-1-[[6-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-2,3-dihydro-1H-inden-5-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
• SMILES: Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)C(Nc2c(N)c(=O)c2=O)CC3)ncn1
• InChI: InChI=1S/C31H28N6O6/c1-14-17-7-9-21(19(17)6-5-18(14)31(42)43)37-30(41)24-11-23(34-13-35-24)29(40)33-12-15-2-3-16-4-8-22(20(16)10-15)36-26-25(32)27(38)28(26)39/h2-3,5-6,10-11,13,21-22,36H,4,7-9,12,32H2,1H3,(H,33,40)(H,37,41)(H,42,43)/t21-,22?/m0/s1
• InChIKey: ZAAYYRWTXKEDFV-HMTLIYDFSA-N
• XLogP: 2.11
• TPSA: 193.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.60
LogP ≤ 5	2.11
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]-2,3-dihydro-1H-inden-5-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?

The IUPAC name of (1S)-1-[[6-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-2,3-dihydro-1H-inden-5-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 58686838) is (1S)-1-[[6-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-2,3-dihydro-1H-inden-5-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-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]-2,3-dihydro-1H-inden-5-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?

The canonical SMILES for (1S)-1-[[6-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-2,3-dihydro-1H-inden-5-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)C(Nc2c(N)c(=O)c2=O)CC3)ncn1.

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

The InChIKey is ZAAYYRWTXKEDFV-HMTLIYDFSA-N. The full InChI is InChI=1S/C31H28N6O6/c1-14-17-7-9-21(19(17)6-5-18(14)31(42)43)37-30(41)24-11-23(34-13-35-24)29(40)33-12-15-2-3-16-4-8-22(20(16)10-15)36-26-25(32)27(38)28(26)39/h2-3,5-6,10-11,13,21-22,36H,4,7-9,12,32H2,1H3,(H,33,40)(H,37,41)(H,42,43)/t21-,22?/m0/s1.

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

(1S)-1-[[6-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-2,3-dihydro-1H-inden-5-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 580.60 g/mol, XLogP of 2.11, 8 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]-2,3-dihydro-1H-inden-5-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 58686838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).