[(2S)-1-(4-benzyl-3-methyl-2H-imidazol-1-yl)-3,3-dimethylbutan-2-yl] N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate

C28H40N6O4 — CID 142212386

About [(2S)-1-(4-benzyl-3-methyl-2H-imidazol-1-yl)-3,3-dimethylbutan-2-yl] N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate

[(2S)-1-(4-benzyl-3-methyl-2H-imidazol-1-yl)-3,3-dimethylbutan-2-yl] N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate (PubChem CID 142212386) has the molecular formula C28H40N6O4 and a molecular weight of 524.67 g/mol. Its IUPAC name is [(2S)-1-(4-benzyl-3-methyl-2H-imidazol-1-yl)-3,3-dimethylbutan-2-yl] N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate.

Molecular Properties

• Compound Name: [(2S)-1-(4-benzyl-3-methyl-2H-imidazol-1-yl)-3,3-dimethylbutan-2-yl] N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate
• PubChem CID: 142212386
• Molecular Formula: C28H40N6O4
• Molecular Weight: 524.67 g/mol
• Exact Mass: 524.31
• IUPAC Name: [(2S)-1-(4-benzyl-3-methyl-2H-imidazol-1-yl)-3,3-dimethylbutan-2-yl] N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate
• SMILES: CCCC[C@H](NC(=O)O[C@H](CN1C=C(Cc2ccccc2)N(C)C1)C(C)(C)C)C(=O)C(=O)Nc1ccn[nH]1
• InChI: InChI=1S/C28H40N6O4/c1-6-7-13-22(25(35)26(36)31-24-14-15-29-32-24)30-27(37)38-23(28(2,3)4)18-34-17-21(33(5)19-34)16-20-11-9-8-10-12-20/h8-12,14-15,17,22-23H,6-7,13,16,18-19H2,1-5H3,(H,30,37)(H2,29,31,32,36)/t22-,23+/m0/s1
• InChIKey: MMFFZCJZINTLKM-XZOQPEGZSA-N
• XLogP: 3.91
• TPSA: 119.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.67
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-benzyl-3-methyl-2H-imidazol-1-yl)-3,3-dimethylbutan-2-yl] N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate?

The IUPAC name of [(2S)-1-(4-benzyl-3-methyl-2H-imidazol-1-yl)-3,3-dimethylbutan-2-yl] N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate (CID 142212386) is [(2S)-1-(4-benzyl-3-methyl-2H-imidazol-1-yl)-3,3-dimethylbutan-2-yl] N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate.

What is the SMILES notation for [(2S)-1-(4-benzyl-3-methyl-2H-imidazol-1-yl)-3,3-dimethylbutan-2-yl] N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate?

The canonical SMILES for [(2S)-1-(4-benzyl-3-methyl-2H-imidazol-1-yl)-3,3-dimethylbutan-2-yl] N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate is CCCC[C@H](NC(=O)O[C@H](CN1C=C(Cc2ccccc2)N(C)C1)C(C)(C)C)C(=O)C(=O)Nc1ccn[nH]1.

What is the InChIKey of [(2S)-1-(4-benzyl-3-methyl-2H-imidazol-1-yl)-3,3-dimethylbutan-2-yl] N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate?

The InChIKey is MMFFZCJZINTLKM-XZOQPEGZSA-N. The full InChI is InChI=1S/C28H40N6O4/c1-6-7-13-22(25(35)26(36)31-24-14-15-29-32-24)30-27(37)38-23(28(2,3)4)18-34-17-21(33(5)19-34)16-20-11-9-8-10-12-20/h8-12,14-15,17,22-23H,6-7,13,16,18-19H2,1-5H3,(H,30,37)(H2,29,31,32,36)/t22-,23+/m0/s1.

What are the key properties of [(2S)-1-(4-benzyl-3-methyl-2H-imidazol-1-yl)-3,3-dimethylbutan-2-yl] N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate?

[(2S)-1-(4-benzyl-3-methyl-2H-imidazol-1-yl)-3,3-dimethylbutan-2-yl] N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate has a molecular weight of 524.67 g/mol, XLogP of 3.91, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(4-benzyl-3-methyl-2H-imidazol-1-yl)-3,3-dimethylbutan-2-yl] N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate is sourced from PubChem (CID 142212386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).