3-N,5-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide

C61H74N12O8 — CID 123486102

About 3-N,5-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide

3-N,5-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide (PubChem CID 123486102) has the molecular formula C61H74N12O8 and a molecular weight of 1103.34 g/mol. Its IUPAC name is 3-N,5-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 3-N,5-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide
• PubChem CID: 123486102
• Molecular Formula: C61H74N12O8
• Molecular Weight: 1103.34 g/mol
• Exact Mass: 1102.58
• IUPAC Name: 3-N,5-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide
• SMILES: CNC(C)C(=O)NC(C(=O)N1CC(NC(=O)c2cc(C(=O)NC3CC(C(=O)NC4c5ccccc5-c5ccccc54)N(C(=O)C(NC(=O)C(C)NC)C(C)(C)C)C3)[nH]n2)CC1C(=O)NC1c2ccccc2-c2ccccc21)C(C)(C)C
• InChI: InChI=1S/C61H74N12O8/c1-32(62-9)52(74)68-50(60(3,4)5)58(80)72-30-34(27-46(72)56(78)66-48-40-23-15-11-19-36(40)37-20-12-16-24-41(37)48)64-54(76)44-29-45(71-70-44)55(77)65-35-28-47(73(31-35)59(81)51(61(6,7)8)69-53(75)33(2)63-10)57(79)67-49-42-25-17-13-21-38(42)39-22-14-18-26-43(39)49/h11-26,29,32-35,46-51,62-63H,27-28,30-31H2,1-10H3,(H,64,76)(H,65,77)(H,66,78)(H,67,79)(H,68,74)(H,69,75)(H,70,71)
• InChIKey: GSKXDLIKSCAEPG-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 267.96 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1103.34
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-N,5-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide?

The IUPAC name of 3-N,5-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide (CID 123486102) is 3-N,5-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide.

What is the SMILES notation for 3-N,5-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide?

The canonical SMILES for 3-N,5-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide is CNC(C)C(=O)NC(C(=O)N1CC(NC(=O)c2cc(C(=O)NC3CC(C(=O)NC4c5ccccc5-c5ccccc54)N(C(=O)C(NC(=O)C(C)NC)C(C)(C)C)C3)[nH]n2)CC1C(=O)NC1c2ccccc2-c2ccccc21)C(C)(C)C.

What is the InChIKey of 3-N,5-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide?

The InChIKey is GSKXDLIKSCAEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H74N12O8/c1-32(62-9)52(74)68-50(60(3,4)5)58(80)72-30-34(27-46(72)56(78)66-48-40-23-15-11-19-36(40)37-20-12-16-24-41(37)48)64-54(76)44-29-45(71-70-44)55(77)65-35-28-47(73(31-35)59(81)51(61(6,7)8)69-53(75)33(2)63-10)57(79)67-49-42-25-17-13-21-38(42)39-22-14-18-26-43(39)49/h11-26,29,32-35,46-51,62-63H,27-28,30-31H2,1-10H3,(H,64,76)(H,65,77)(H,66,78)(H,67,79)(H,68,74)(H,69,75)(H,70,71).

What are the key properties of 3-N,5-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide?

3-N,5-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide has a molecular weight of 1103.34 g/mol, XLogP of 3.86, 16 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N,5-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide is sourced from PubChem (CID 123486102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).