(4Z)-4-ethenyl-2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-(methylamino)butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]hepta-4,6-dienoic acid;propan-2-ol

C39H69N5O9 — CID 145284942

About (4Z)-4-ethenyl-2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-(methylamino)butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]hepta-4,6-dienoic acid;propan-2-ol

(4Z)-4-ethenyl-2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-(methylamino)butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]hepta-4,6-dienoic acid;propan-2-ol (PubChem CID 145284942) has the molecular formula C39H69N5O9 and a molecular weight of 752.01 g/mol. Its IUPAC name is (4Z)-4-ethenyl-2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-(methylamino)butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]hepta-4,6-dienoic acid;propan-2-ol.

Molecular Properties

• Compound Name: (4Z)-4-ethenyl-2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-(methylamino)butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]hepta-4,6-dienoic acid;propan-2-ol
• PubChem CID: 145284942
• Molecular Formula: C39H69N5O9
• Molecular Weight: 752.01 g/mol
• Exact Mass: 751.51
• IUPAC Name: (4Z)-4-ethenyl-2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-(methylamino)butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]hepta-4,6-dienoic acid;propan-2-ol
• SMILES: C=C/C=C(\C=C)CC(NC(=O)C(C)C(OC)C1CCCN1C(=O)CC(OC)C(C(C)CC)N(C)C(=O)CNC(=O)C(NC)C(C)C)C(=O)O.CC(C)O
• InChI: InChI=1S/C36H61N5O8.C3H8O/c1-12-16-25(14-3)19-26(36(46)47)39-34(44)24(7)33(49-11)27-17-15-18-41(27)29(42)20-28(48-10)32(23(6)13-2)40(9)30(43)21-38-35(45)31(37-8)22(4)5;1-3(2)4/h12,14,16,22-24,26-28,31-33,37H,1,3,13,15,17-21H2,2,4-11H3,(H,38,45)(H,39,44)(H,46,47);3-4H,1-2H3/b25-16+
• InChIKey: BDTPBBXCNBAODP-SRTPWMEPSA-N
• XLogP: 2.91
• TPSA: 186.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	752.01
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-ethenyl-2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-(methylamino)butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]hepta-4,6-dienoic acid;propan-2-ol?

The IUPAC name of (4Z)-4-ethenyl-2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-(methylamino)butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]hepta-4,6-dienoic acid;propan-2-ol (CID 145284942) is (4Z)-4-ethenyl-2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-(methylamino)butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]hepta-4,6-dienoic acid;propan-2-ol.

What is the SMILES notation for (4Z)-4-ethenyl-2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-(methylamino)butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]hepta-4,6-dienoic acid;propan-2-ol?

The canonical SMILES for (4Z)-4-ethenyl-2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-(methylamino)butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]hepta-4,6-dienoic acid;propan-2-ol is C=C/C=C(\C=C)CC(NC(=O)C(C)C(OC)C1CCCN1C(=O)CC(OC)C(C(C)CC)N(C)C(=O)CNC(=O)C(NC)C(C)C)C(=O)O.CC(C)O.

What is the InChIKey of (4Z)-4-ethenyl-2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-(methylamino)butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]hepta-4,6-dienoic acid;propan-2-ol?

The InChIKey is BDTPBBXCNBAODP-SRTPWMEPSA-N. The full InChI is InChI=1S/C36H61N5O8.C3H8O/c1-12-16-25(14-3)19-26(36(46)47)39-34(44)24(7)33(49-11)27-17-15-18-41(27)29(42)20-28(48-10)32(23(6)13-2)40(9)30(43)21-38-35(45)31(37-8)22(4)5;1-3(2)4/h12,14,16,22-24,26-28,31-33,37H,1,3,13,15,17-21H2,2,4-11H3,(H,38,45)(H,39,44)(H,46,47);3-4H,1-2H3/b25-16+;.

What are the key properties of (4Z)-4-ethenyl-2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-(methylamino)butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]hepta-4,6-dienoic acid;propan-2-ol?

(4Z)-4-ethenyl-2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-(methylamino)butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]hepta-4,6-dienoic acid;propan-2-ol has a molecular weight of 752.01 g/mol, XLogP of 2.91, 22 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-ethenyl-2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-(methylamino)butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]hepta-4,6-dienoic acid;propan-2-ol is sourced from PubChem (CID 145284942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).