4-N,5-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-1H-imidazole-4,5-dicarboxamide

C51H74N12O8 — CID 76772645

About 4-N,5-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-1H-imidazole-4,5-dicarboxamide

4-N,5-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-1H-imidazole-4,5-dicarboxamide (PubChem CID 76772645) has the molecular formula C51H74N12O8 and a molecular weight of 983.23 g/mol. Its IUPAC name is 4-N,5-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-1H-imidazole-4,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-N,5-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-1H-imidazole-4,5-dicarboxamide
• PubChem CID: 76772645
• Molecular Formula: C51H74N12O8
• Molecular Weight: 983.23 g/mol
• Exact Mass: 982.58
• IUPAC Name: 4-N,5-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-1H-imidazole-4,5-dicarboxamide
• SMILES: CNC(C)C(=O)NC(C(=O)N1CC(NC(=O)c2nc[nH]c2C(=O)NC2CC(C(=O)NC(C)c3ccccc3)N(C(=O)C(NC(=O)C(C)NC)C(C)(C)C)C2)CC1C(=O)NC(C)c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C51H74N12O8/c1-28(32-19-15-13-16-20-32)56-44(66)36-23-34(25-62(36)48(70)40(50(5,6)7)60-42(64)30(3)52-11)58-46(68)38-39(55-27-54-38)47(69)59-35-24-37(45(67)57-29(2)33-21-17-14-18-22-33)63(26-35)49(71)41(51(8,9)10)61-43(65)31(4)53-12/h13-22,27-31,34-37,40-41,52-53H,23-26H2,1-12H3,(H,54,55)(H,56,66)(H,57,67)(H,58,68)(H,59,69)(H,60,64)(H,61,65)
• InChIKey: USSJHKXGXQNYPM-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 267.96 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	983.23
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-N,5-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-1H-imidazole-4,5-dicarboxamide?

The IUPAC name of 4-N,5-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-1H-imidazole-4,5-dicarboxamide (CID 76772645) is 4-N,5-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-1H-imidazole-4,5-dicarboxamide.

What is the SMILES notation for 4-N,5-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-1H-imidazole-4,5-dicarboxamide?

The canonical SMILES for 4-N,5-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-1H-imidazole-4,5-dicarboxamide is CNC(C)C(=O)NC(C(=O)N1CC(NC(=O)c2nc[nH]c2C(=O)NC2CC(C(=O)NC(C)c3ccccc3)N(C(=O)C(NC(=O)C(C)NC)C(C)(C)C)C2)CC1C(=O)NC(C)c1ccccc1)C(C)(C)C.

What is the InChIKey of 4-N,5-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-1H-imidazole-4,5-dicarboxamide?

The InChIKey is USSJHKXGXQNYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H74N12O8/c1-28(32-19-15-13-16-20-32)56-44(66)36-23-34(25-62(36)48(70)40(50(5,6)7)60-42(64)30(3)52-11)58-46(68)38-39(55-27-54-38)47(69)59-35-24-37(45(67)57-29(2)33-21-17-14-18-22-33)63(26-35)49(71)41(51(8,9)10)61-43(65)31(4)53-12/h13-22,27-31,34-37,40-41,52-53H,23-26H2,1-12H3,(H,54,55)(H,56,66)(H,57,67)(H,58,68)(H,59,69)(H,60,64)(H,61,65).

What are the key properties of 4-N,5-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-1H-imidazole-4,5-dicarboxamide?

4-N,5-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-1H-imidazole-4,5-dicarboxamide has a molecular weight of 983.23 g/mol, XLogP of 1.84, 18 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N,5-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-1H-imidazole-4,5-dicarboxamide is sourced from PubChem (CID 76772645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).