1-N-[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-formylpyrrolidin-3-yl]-4-N-[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[(2-pyrimidin-2-ylphenyl)carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide

C46H61N11O8 — CID 143958403

About 1-N-[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-formylpyrrolidin-3-yl]-4-N-[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[(2-pyrimidin-2-ylphenyl)carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide

1-N-[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-formylpyrrolidin-3-yl]-4-N-[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[(2-pyrimidin-2-ylphenyl)carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (PubChem CID 143958403) has the molecular formula C46H61N11O8 and a molecular weight of 896.06 g/mol. Its IUPAC name is 1-N-[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-formylpyrrolidin-3-yl]-4-N-[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[(2-pyrimidin-2-ylphenyl)carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-formylpyrrolidin-3-yl]-4-N-[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[(2-pyrimidin-2-ylphenyl)carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
• PubChem CID: 143958403
• Molecular Formula: C46H61N11O8
• Molecular Weight: 896.06 g/mol
• Exact Mass: 895.47
• IUPAC Name: 1-N-[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-formylpyrrolidin-3-yl]-4-N-[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[(2-pyrimidin-2-ylphenyl)carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
• SMILES: CNCC(=O)NC(C(=O)N1CC(NC(=O)c2ccc(C(=O)NC3CC(C(=O)Nc4ccccc4-c4ncccn4)N(C(=O)C(NC(=O)CNC)C(C)(C)C)C3)cc2)CC1C=O)C(C)(C)C
• InChI: InChI=1S/C46H61N11O8/c1-45(2,3)37(54-35(59)22-47-7)43(64)56-24-29(20-31(56)26-58)51-40(61)27-14-16-28(17-15-27)41(62)52-30-21-34(57(25-30)44(65)38(46(4,5)6)55-36(60)23-48-8)42(63)53-33-13-10-9-12-32(33)39-49-18-11-19-50-39/h9-19,26,29-31,34,37-38,47-48H,20-25H2,1-8H3,(H,51,61)(H,52,62)(H,53,63)(H,54,59)(H,55,60)
• InChIKey: HCIPITWAKVUOMR-UHFFFAOYSA-N
• XLogP: 0.88
• TPSA: 253.03 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.06
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-formylpyrrolidin-3-yl]-4-N-[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[(2-pyrimidin-2-ylphenyl)carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?

The IUPAC name of 1-N-[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-formylpyrrolidin-3-yl]-4-N-[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[(2-pyrimidin-2-ylphenyl)carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (CID 143958403) is 1-N-[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-formylpyrrolidin-3-yl]-4-N-[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[(2-pyrimidin-2-ylphenyl)carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide.

What is the SMILES notation for 1-N-[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-formylpyrrolidin-3-yl]-4-N-[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[(2-pyrimidin-2-ylphenyl)carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?

The canonical SMILES for 1-N-[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-formylpyrrolidin-3-yl]-4-N-[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[(2-pyrimidin-2-ylphenyl)carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is CNCC(=O)NC(C(=O)N1CC(NC(=O)c2ccc(C(=O)NC3CC(C(=O)Nc4ccccc4-c4ncccn4)N(C(=O)C(NC(=O)CNC)C(C)(C)C)C3)cc2)CC1C=O)C(C)(C)C.

What is the InChIKey of 1-N-[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-formylpyrrolidin-3-yl]-4-N-[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[(2-pyrimidin-2-ylphenyl)carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?

The InChIKey is HCIPITWAKVUOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H61N11O8/c1-45(2,3)37(54-35(59)22-47-7)43(64)56-24-29(20-31(56)26-58)51-40(61)27-14-16-28(17-15-27)41(62)52-30-21-34(57(25-30)44(65)38(46(4,5)6)55-36(60)23-48-8)42(63)53-33-13-10-9-12-32(33)39-49-18-11-19-50-39/h9-19,26,29-31,34,37-38,47-48H,20-25H2,1-8H3,(H,51,61)(H,52,62)(H,53,63)(H,54,59)(H,55,60).

What are the key properties of 1-N-[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-formylpyrrolidin-3-yl]-4-N-[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[(2-pyrimidin-2-ylphenyl)carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?

1-N-[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-formylpyrrolidin-3-yl]-4-N-[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[(2-pyrimidin-2-ylphenyl)carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide has a molecular weight of 896.06 g/mol, XLogP of 0.88, 16 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-formylpyrrolidin-3-yl]-4-N-[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-[(2-pyrimidin-2-ylphenyl)carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 143958403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).