2-methylpropyl 5-[(2R)-2-methoxy-2-phenylacetyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate

C31H38N6O5 — CID 67030952

About 2-methylpropyl 5-[(2R)-2-methoxy-2-phenylacetyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate

2-methylpropyl 5-[(2R)-2-methoxy-2-phenylacetyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate (PubChem CID 67030952) has the molecular formula C31H38N6O5 and a molecular weight of 574.68 g/mol. Its IUPAC name is 2-methylpropyl 5-[(2R)-2-methoxy-2-phenylacetyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 5-[(2R)-2-methoxy-2-phenylacetyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate
• PubChem CID: 67030952
• Molecular Formula: C31H38N6O5
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.29
• IUPAC Name: 2-methylpropyl 5-[(2R)-2-methoxy-2-phenylacetyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate
• SMILES: CO[C@@H](C(=O)N1Cc2c(NC(=O)c3ccc(N4CCN(C)CC4)cc3)nn(C(=O)OCC(C)C)c2C1)c1ccccc1
• InChI: InChI=1S/C31H38N6O5/c1-21(2)20-42-31(40)37-26-19-36(30(39)27(41-4)22-8-6-5-7-9-22)18-25(26)28(33-37)32-29(38)23-10-12-24(13-11-23)35-16-14-34(3)15-17-35/h5-13,21,27H,14-20H2,1-4H3,(H,32,33,38)/t27-/m1/s1
• InChIKey: UFSPBHRHCRAGFB-HHHXNRCGSA-N
• XLogP: 3.76
• TPSA: 109.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 5-[(2R)-2-methoxy-2-phenylacetyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate?

The IUPAC name of 2-methylpropyl 5-[(2R)-2-methoxy-2-phenylacetyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate (CID 67030952) is 2-methylpropyl 5-[(2R)-2-methoxy-2-phenylacetyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate.

What is the SMILES notation for 2-methylpropyl 5-[(2R)-2-methoxy-2-phenylacetyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate?

The canonical SMILES for 2-methylpropyl 5-[(2R)-2-methoxy-2-phenylacetyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate is CO[C@@H](C(=O)N1Cc2c(NC(=O)c3ccc(N4CCN(C)CC4)cc3)nn(C(=O)OCC(C)C)c2C1)c1ccccc1.

What is the InChIKey of 2-methylpropyl 5-[(2R)-2-methoxy-2-phenylacetyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate?

The InChIKey is UFSPBHRHCRAGFB-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H38N6O5/c1-21(2)20-42-31(40)37-26-19-36(30(39)27(41-4)22-8-6-5-7-9-22)18-25(26)28(33-37)32-29(38)23-10-12-24(13-11-23)35-16-14-34(3)15-17-35/h5-13,21,27H,14-20H2,1-4H3,(H,32,33,38)/t27-/m1/s1.

What are the key properties of 2-methylpropyl 5-[(2R)-2-methoxy-2-phenylacetyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate?

2-methylpropyl 5-[(2R)-2-methoxy-2-phenylacetyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate has a molecular weight of 574.68 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 5-[(2R)-2-methoxy-2-phenylacetyl]-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate is sourced from PubChem (CID 67030952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).