5-amino-1-N,3-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(4-fluorophenyl)methylcarbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide

C52H71F2N11O8 — CID 123450759

About 5-amino-1-N,3-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(4-fluorophenyl)methylcarbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide

5-amino-1-N,3-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(4-fluorophenyl)methylcarbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide (PubChem CID 123450759) has the molecular formula C52H71F2N11O8 and a molecular weight of 1016.20 g/mol. Its IUPAC name is 5-amino-1-N,3-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(4-fluorophenyl)methylcarbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 5-amino-1-N,3-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(4-fluorophenyl)methylcarbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide
• PubChem CID: 123450759
• Molecular Formula: C52H71F2N11O8
• Molecular Weight: 1016.20 g/mol
• Exact Mass: 1015.55
• IUPAC Name: 5-amino-1-N,3-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(4-fluorophenyl)methylcarbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide
• SMILES: CNC(C)C(=O)NC(C(=O)N1CC(NC(=O)c2cc(N)cc(C(=O)NC3CC(C(=O)NCc4ccc(F)cc4)N(C(=O)C(NC(=O)C(C)NC)C(C)(C)C)C3)c2)CC1C(=O)NCc1ccc(F)cc1)C(C)(C)C
• InChI: InChI=1S/C52H71F2N11O8/c1-28(56-9)43(66)62-41(51(3,4)5)49(72)64-26-37(22-39(64)47(70)58-24-30-11-15-34(53)16-12-30)60-45(68)32-19-33(21-36(55)20-32)46(69)61-38-23-40(48(71)59-25-31-13-17-35(54)18-14-31)65(27-38)50(73)42(52(6,7)8)63-44(67)29(2)57-10/h11-21,28-29,37-42,56-57H,22-27,55H2,1-10H3,(H,58,70)(H,59,71)(H,60,68)(H,61,69)(H,62,66)(H,63,67)
• InChIKey: AZRSJSBAIQJQRE-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 265.30 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1016.20
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-N,3-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(4-fluorophenyl)methylcarbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide?

The IUPAC name of 5-amino-1-N,3-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(4-fluorophenyl)methylcarbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide (CID 123450759) is 5-amino-1-N,3-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(4-fluorophenyl)methylcarbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 5-amino-1-N,3-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(4-fluorophenyl)methylcarbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide?

The canonical SMILES for 5-amino-1-N,3-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(4-fluorophenyl)methylcarbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide is CNC(C)C(=O)NC(C(=O)N1CC(NC(=O)c2cc(N)cc(C(=O)NC3CC(C(=O)NCc4ccc(F)cc4)N(C(=O)C(NC(=O)C(C)NC)C(C)(C)C)C3)c2)CC1C(=O)NCc1ccc(F)cc1)C(C)(C)C.

What is the InChIKey of 5-amino-1-N,3-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(4-fluorophenyl)methylcarbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide?

The InChIKey is AZRSJSBAIQJQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H71F2N11O8/c1-28(56-9)43(66)62-41(51(3,4)5)49(72)64-26-37(22-39(64)47(70)58-24-30-11-15-34(53)16-12-30)60-45(68)32-19-33(21-36(55)20-32)46(69)61-38-23-40(48(71)59-25-31-13-17-35(54)18-14-31)65(27-38)50(73)42(52(6,7)8)63-44(67)29(2)57-10/h11-21,28-29,37-42,56-57H,22-27,55H2,1-10H3,(H,58,70)(H,59,71)(H,60,68)(H,61,69)(H,62,66)(H,63,67).

What are the key properties of 5-amino-1-N,3-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(4-fluorophenyl)methylcarbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide?

5-amino-1-N,3-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(4-fluorophenyl)methylcarbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide has a molecular weight of 1016.20 g/mol, XLogP of 1.86, 18 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-1-N,3-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[(4-fluorophenyl)methylcarbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 123450759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).