tert-butyl (1S)-1-[[6-[[3-(2,5-dioxoimidazolidin-4-yl)phenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate

C31H32N6O6 — CID 140504355

About tert-butyl (1S)-1-[[6-[[3-(2,5-dioxoimidazolidin-4-yl)phenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate

tert-butyl (1S)-1-[[6-[[3-(2,5-dioxoimidazolidin-4-yl)phenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 140504355) has the molecular formula C31H32N6O6 and a molecular weight of 584.63 g/mol. Its IUPAC name is tert-butyl (1S)-1-[[6-[[3-(2,5-dioxoimidazolidin-4-yl)phenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S)-1-[[6-[[3-(2,5-dioxoimidazolidin-4-yl)phenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
• PubChem CID: 140504355
• Molecular Formula: C31H32N6O6
• Molecular Weight: 584.63 g/mol
• Exact Mass: 584.24
• IUPAC Name: tert-butyl (1S)-1-[[6-[[3-(2,5-dioxoimidazolidin-4-yl)phenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
• SMILES: Cc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2cccc(C3NC(=O)NC3=O)c2)ncn1
• InChI: InChI=1S/C31H32N6O6/c1-16-19-10-11-22(21(19)9-8-20(16)29(41)43-31(2,3)4)35-27(39)24-13-23(33-15-34-24)26(38)32-14-17-6-5-7-18(12-17)25-28(40)37-30(42)36-25/h5-9,12-13,15,22,25H,10-11,14H2,1-4H3,(H,32,38)(H,35,39)(H2,36,37,40,42)/t22-,25?/m0/s1
• InChIKey: SRDLPHTUVNYTEI-XADRRFQNSA-N
• XLogP: 2.97
• TPSA: 168.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.63
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-1-[[6-[[3-(2,5-dioxoimidazolidin-4-yl)phenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?

The IUPAC name of tert-butyl (1S)-1-[[6-[[3-(2,5-dioxoimidazolidin-4-yl)phenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate (CID 140504355) is tert-butyl (1S)-1-[[6-[[3-(2,5-dioxoimidazolidin-4-yl)phenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate.

What is the SMILES notation for tert-butyl (1S)-1-[[6-[[3-(2,5-dioxoimidazolidin-4-yl)phenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?

The canonical SMILES for tert-butyl (1S)-1-[[6-[[3-(2,5-dioxoimidazolidin-4-yl)phenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is Cc1c(C(=O)OC(C)(C)C)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2cccc(C3NC(=O)NC3=O)c2)ncn1.

What is the InChIKey of tert-butyl (1S)-1-[[6-[[3-(2,5-dioxoimidazolidin-4-yl)phenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?

The InChIKey is SRDLPHTUVNYTEI-XADRRFQNSA-N. The full InChI is InChI=1S/C31H32N6O6/c1-16-19-10-11-22(21(19)9-8-20(16)29(41)43-31(2,3)4)35-27(39)24-13-23(33-15-34-24)26(38)32-14-17-6-5-7-18(12-17)25-28(40)37-30(42)36-25/h5-9,12-13,15,22,25H,10-11,14H2,1-4H3,(H,32,38)(H,35,39)(H2,36,37,40,42)/t22-,25?/m0/s1.

What are the key properties of tert-butyl (1S)-1-[[6-[[3-(2,5-dioxoimidazolidin-4-yl)phenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate?

tert-butyl (1S)-1-[[6-[[3-(2,5-dioxoimidazolidin-4-yl)phenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 584.63 g/mol, XLogP of 2.97, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S)-1-[[6-[[3-(2,5-dioxoimidazolidin-4-yl)phenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 140504355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).