[1-[[1-(8a-benzyl-6-oxo-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid

C29H34N4O6 — CID 21255916

About [1-[[1-(8a-benzyl-6-oxo-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid

[1-[[1-(8a-benzyl-6-oxo-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid (PubChem CID 21255916) has the molecular formula C29H34N4O6 and a molecular weight of 534.61 g/mol. Its IUPAC name is [1-[[1-(8a-benzyl-6-oxo-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[[1-(8a-benzyl-6-oxo-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid
• PubChem CID: 21255916
• Molecular Formula: C29H34N4O6
• Molecular Weight: 534.61 g/mol
• Exact Mass: 534.25
• IUPAC Name: [1-[[1-(8a-benzyl-6-oxo-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid
• SMILES: CC(C)(NC(=O)O)C(=O)NC(COCc1ccccc1)C(=O)N1CCN2C(=O)C=CC2(Cc2ccccc2)C1
• InChI: InChI=1S/C29H34N4O6/c1-28(2,31-27(37)38)26(36)30-23(19-39-18-22-11-7-4-8-12-22)25(35)32-15-16-33-24(34)13-14-29(33,20-32)17-21-9-5-3-6-10-21/h3-14,23,31H,15-20H2,1-2H3,(H,30,36)(H,37,38)
• InChIKey: QDIHCIKVNQEYQO-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 128.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.61
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [1-[[1-(8a-benzyl-6-oxo-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid?

The IUPAC name of [1-[[1-(8a-benzyl-6-oxo-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid (CID 21255916) is [1-[[1-(8a-benzyl-6-oxo-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid.

What is the SMILES notation for [1-[[1-(8a-benzyl-6-oxo-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid?

The canonical SMILES for [1-[[1-(8a-benzyl-6-oxo-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid is CC(C)(NC(=O)O)C(=O)NC(COCc1ccccc1)C(=O)N1CCN2C(=O)C=CC2(Cc2ccccc2)C1.

What is the InChIKey of [1-[[1-(8a-benzyl-6-oxo-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid?

The InChIKey is QDIHCIKVNQEYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O6/c1-28(2,31-27(37)38)26(36)30-23(19-39-18-22-11-7-4-8-12-22)25(35)32-15-16-33-24(34)13-14-29(33,20-32)17-21-9-5-3-6-10-21/h3-14,23,31H,15-20H2,1-2H3,(H,30,36)(H,37,38).

What are the key properties of [1-[[1-(8a-benzyl-6-oxo-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid?

[1-[[1-(8a-benzyl-6-oxo-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid has a molecular weight of 534.61 g/mol, XLogP of 1.96, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[1-(8a-benzyl-6-oxo-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 21255916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).