[3-[[5-carbamoyl-1-[3-methoxy-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl]carbamoyl]-1H-pyrazole-5-carbonyl]-[1-[3-methoxy-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-methylideneazanium

C41H61N12O10+ — CID 123151244

About [3-[[5-carbamoyl-1-[3-methoxy-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl]carbamoyl]-1H-pyrazole-5-carbonyl]-[1-[3-methoxy-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-methylideneazanium

[3-[[5-carbamoyl-1-[3-methoxy-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl]carbamoyl]-1H-pyrazole-5-carbonyl]-[1-[3-methoxy-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-methylideneazanium (PubChem CID 123151244) has the molecular formula C41H61N12O10+ and a molecular weight of 882.01 g/mol. Its IUPAC name is [3-[[5-carbamoyl-1-[3-methoxy-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl]carbamoyl]-1H-pyrazole-5-carbonyl]-[1-[3-methoxy-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-methylideneazanium.

Molecular Properties

• Compound Name: [3-[[5-carbamoyl-1-[3-methoxy-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl]carbamoyl]-1H-pyrazole-5-carbonyl]-[1-[3-methoxy-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-methylideneazanium
• PubChem CID: 123151244
• Molecular Formula: C41H61N12O10+
• Molecular Weight: 882.01 g/mol
• Exact Mass: 881.46
• IUPAC Name: [3-[[5-carbamoyl-1-[3-methoxy-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl]carbamoyl]-1H-pyrazole-5-carbonyl]-[1-[3-methoxy-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-methylideneazanium
• SMILES: C=[N+](C(=O)c1cc(C(=O)NC2CC(C(N)=O)N(C(=O)C(NC(=O)C(C)NC)C(C)OC)C2)n[nH]1)C1CC(C(=O)NC(C)c2ccccc2)N(C(=O)C(NC(=O)CNC)C(C)OC)C1
• InChI: InChI=1S/C41H60N12O10/c1-21(25-13-11-10-12-14-25)45-38(58)31-16-27(20-53(31)40(60)33(23(3)62-8)47-32(54)18-43-5)51(7)39(59)29-17-28(49-50-29)37(57)46-26-15-30(35(42)55)52(19-26)41(61)34(24(4)63-9)48-36(56)22(2)44-6/h10-14,17,21-24,26-27,30-31,33-34,43-44H,7,15-16,18-20H2,1-6,8-9H3,(H6-,42,45,46,47,48,49,50,54,55,56,57,58,59)/p+1
• InChIKey: LAMVBXRLTMHGCP-UHFFFAOYSA-O
• XLogP: -2.84
• TPSA: 291.39 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.01
LogP ≤ 5	-2.84
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[5-carbamoyl-1-[3-methoxy-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl]carbamoyl]-1H-pyrazole-5-carbonyl]-[1-[3-methoxy-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-methylideneazanium?

The IUPAC name of [3-[[5-carbamoyl-1-[3-methoxy-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl]carbamoyl]-1H-pyrazole-5-carbonyl]-[1-[3-methoxy-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-methylideneazanium (CID 123151244) is [3-[[5-carbamoyl-1-[3-methoxy-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl]carbamoyl]-1H-pyrazole-5-carbonyl]-[1-[3-methoxy-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-methylideneazanium.

What is the SMILES notation for [3-[[5-carbamoyl-1-[3-methoxy-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl]carbamoyl]-1H-pyrazole-5-carbonyl]-[1-[3-methoxy-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-methylideneazanium?

The canonical SMILES for [3-[[5-carbamoyl-1-[3-methoxy-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl]carbamoyl]-1H-pyrazole-5-carbonyl]-[1-[3-methoxy-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-methylideneazanium is C=[N+](C(=O)c1cc(C(=O)NC2CC(C(N)=O)N(C(=O)C(NC(=O)C(C)NC)C(C)OC)C2)n[nH]1)C1CC(C(=O)NC(C)c2ccccc2)N(C(=O)C(NC(=O)CNC)C(C)OC)C1.

What is the InChIKey of [3-[[5-carbamoyl-1-[3-methoxy-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl]carbamoyl]-1H-pyrazole-5-carbonyl]-[1-[3-methoxy-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-methylideneazanium?

The InChIKey is LAMVBXRLTMHGCP-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H60N12O10/c1-21(25-13-11-10-12-14-25)45-38(58)31-16-27(20-53(31)40(60)33(23(3)62-8)47-32(54)18-43-5)51(7)39(59)29-17-28(49-50-29)37(57)46-26-15-30(35(42)55)52(19-26)41(61)34(24(4)63-9)48-36(56)22(2)44-6/h10-14,17,21-24,26-27,30-31,33-34,43-44H,7,15-16,18-20H2,1-6,8-9H3,(H6-,42,45,46,47,48,49,50,54,55,56,57,58,59)/p+1.

What are the key properties of [3-[[5-carbamoyl-1-[3-methoxy-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl]carbamoyl]-1H-pyrazole-5-carbonyl]-[1-[3-methoxy-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-methylideneazanium?

[3-[[5-carbamoyl-1-[3-methoxy-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl]carbamoyl]-1H-pyrazole-5-carbonyl]-[1-[3-methoxy-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-methylideneazanium has a molecular weight of 882.01 g/mol, XLogP of -2.84, 20 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[5-carbamoyl-1-[3-methoxy-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl]carbamoyl]-1H-pyrazole-5-carbonyl]-[1-[3-methoxy-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-methylideneazanium is sourced from PubChem (CID 123151244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).