2-[[3-[1-[1-hydroxy-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptylidene]pyrrolidin-1-ium-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid

C39H66N5O8+ — CID 123568062

About 2-[[3-[1-[1-hydroxy-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptylidene]pyrrolidin-1-ium-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid

2-[[3-[1-[1-hydroxy-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptylidene]pyrrolidin-1-ium-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 123568062) has the molecular formula C39H66N5O8+ and a molecular weight of 732.98 g/mol. Its IUPAC name is 2-[[3-[1-[1-hydroxy-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptylidene]pyrrolidin-1-ium-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[3-[1-[1-hydroxy-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptylidene]pyrrolidin-1-ium-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 123568062
• Molecular Formula: C39H66N5O8+
• Molecular Weight: 732.98 g/mol
• Exact Mass: 732.49
• IUPAC Name: 2-[[3-[1-[1-hydroxy-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptylidene]pyrrolidin-1-ium-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
• SMILES: CCC(C)C(C(C/C(O)=[N+]1/CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)C(=O)O)OC)N(C)C(=O)C(NC(=O)C(NC)C(C)C)C(C)C
• InChI: InChI=1S/C39H65N5O8/c1-12-25(6)34(43(9)38(48)33(24(4)5)42-37(47)32(40-8)23(2)3)30(51-10)22-31(45)44-20-16-19-29(44)35(52-11)26(7)36(46)41-28(39(49)50)21-27-17-14-13-15-18-27/h13-15,17-18,23-26,28-30,32-35,40H,12,16,19-22H2,1-11H3,(H3,41,42,46,47,49,50)/p+1
• InChIKey: SDPJFFHUNZDDBV-UHFFFAOYSA-O
• XLogP: 3.24
• TPSA: 169.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	732.98
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[1-[1-hydroxy-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptylidene]pyrrolidin-1-ium-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[3-[1-[1-hydroxy-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptylidene]pyrrolidin-1-ium-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid (CID 123568062) is 2-[[3-[1-[1-hydroxy-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptylidene]pyrrolidin-1-ium-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[3-[1-[1-hydroxy-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptylidene]pyrrolidin-1-ium-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[3-[1-[1-hydroxy-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptylidene]pyrrolidin-1-ium-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid is CCC(C)C(C(C/C(O)=[N+]1/CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)C(=O)O)OC)N(C)C(=O)C(NC(=O)C(NC)C(C)C)C(C)C.

What is the InChIKey of 2-[[3-[1-[1-hydroxy-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptylidene]pyrrolidin-1-ium-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is SDPJFFHUNZDDBV-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H65N5O8/c1-12-25(6)34(43(9)38(48)33(24(4)5)42-37(47)32(40-8)23(2)3)30(51-10)22-31(45)44-20-16-19-29(44)35(52-11)26(7)36(46)41-28(39(49)50)21-27-17-14-13-15-18-27/h13-15,17-18,23-26,28-30,32-35,40H,12,16,19-22H2,1-11H3,(H3,41,42,46,47,49,50)/p+1.

What are the key properties of 2-[[3-[1-[1-hydroxy-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptylidene]pyrrolidin-1-ium-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

2-[[3-[1-[1-hydroxy-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptylidene]pyrrolidin-1-ium-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 732.98 g/mol, XLogP of 3.24, 21 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[1-[1-hydroxy-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptylidene]pyrrolidin-1-ium-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 123568062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).