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

C30H26N6O6 — CID 58686285

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

(1S)-1-[[6-[[1-(2-amino-3,4-dioxocyclobuten-1-yl)-2,3-dihydroindol-6-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 58686285) has the molecular formula C30H26N6O6 and a molecular weight of 566.57 g/mol. Its IUPAC name is (1S)-1-[[6-[[1-(2-amino-3,4-dioxocyclobuten-1-yl)-2,3-dihydroindol-6-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

• Compound Name: (1S)-1-[[6-[[1-(2-amino-3,4-dioxocyclobuten-1-yl)-2,3-dihydroindol-6-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
• PubChem CID: 58686285
• Molecular Formula: C30H26N6O6
• Molecular Weight: 566.57 g/mol
• Exact Mass: 566.19
• IUPAC Name: (1S)-1-[[6-[[1-(2-amino-3,4-dioxocyclobuten-1-yl)-2,3-dihydroindol-6-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)N(c2c(N)c(=O)c2=O)CC3)ncn1
• InChI: InChI=1S/C30H26N6O6/c1-14-17-6-7-20(19(17)5-4-18(14)30(41)42)35-29(40)22-11-21(33-13-34-22)28(39)32-12-15-2-3-16-8-9-36(23(16)10-15)25-24(31)26(37)27(25)38/h2-5,10-11,13,20H,6-9,12,31H2,1H3,(H,32,39)(H,35,40)(H,41,42)/t20-/m0/s1
• InChIKey: UACXRHZOGRIAIQ-FQEVSTJZSA-N
• XLogP: 1.70
• TPSA: 184.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.57
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	4
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-[[1-(2-amino-3,4-dioxocyclobuten-1-yl)-2,3-dihydroindol-6-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?

The IUPAC name of (1S)-1-[[6-[[1-(2-amino-3,4-dioxocyclobuten-1-yl)-2,3-dihydroindol-6-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 58686285) is (1S)-1-[[6-[[1-(2-amino-3,4-dioxocyclobuten-1-yl)-2,3-dihydroindol-6-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-[[1-(2-amino-3,4-dioxocyclobuten-1-yl)-2,3-dihydroindol-6-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?

The canonical SMILES for (1S)-1-[[6-[[1-(2-amino-3,4-dioxocyclobuten-1-yl)-2,3-dihydroindol-6-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)N(c2c(N)c(=O)c2=O)CC3)ncn1.

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

The InChIKey is UACXRHZOGRIAIQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H26N6O6/c1-14-17-6-7-20(19(17)5-4-18(14)30(41)42)35-29(40)22-11-21(33-13-34-22)28(39)32-12-15-2-3-16-8-9-36(23(16)10-15)25-24(31)26(37)27(25)38/h2-5,10-11,13,20H,6-9,12,31H2,1H3,(H,32,39)(H,35,40)(H,41,42)/t20-/m0/s1.

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

(1S)-1-[[6-[[1-(2-amino-3,4-dioxocyclobuten-1-yl)-2,3-dihydroindol-6-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 566.57 g/mol, XLogP of 1.70, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[[6-[[1-(2-amino-3,4-dioxocyclobuten-1-yl)-2,3-dihydroindol-6-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 58686285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).