(5Z)-N-[1-[[(2R)-4-(2-formylpyrrolidin-1-yl)-4-oxobutan-2-yl]amino]-1-oxo-3-(9-tricyclo[4.2.1.12,5]deca-1,5-dienyl)propan-2-yl]-2-[[2-[[2-[[2-[3-hydroxybutanoyl(methyl)amino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]-N-methyl-4-methylideneocta-5,7-dienamide

C54H83N7O10 — CID 166796018

About (5Z)-N-[1-[[(2R)-4-(2-formylpyrrolidin-1-yl)-4-oxobutan-2-yl]amino]-1-oxo-3-(9-tricyclo[4.2.1.12,5]deca-1,5-dienyl)propan-2-yl]-2-[[2-[[2-[[2-[3-hydroxybutanoyl(methyl)amino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]-N-methyl-4-methylideneocta-5,7-dienamide

(5Z)-N-[1-[[(2R)-4-(2-formylpyrrolidin-1-yl)-4-oxobutan-2-yl]amino]-1-oxo-3-(9-tricyclo[4.2.1.12,5]deca-1,5-dienyl)propan-2-yl]-2-[[2-[[2-[[2-[3-hydroxybutanoyl(methyl)amino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]-N-methyl-4-methylideneocta-5,7-dienamide (PubChem CID 166796018) has the molecular formula C54H83N7O10 and a molecular weight of 990.30 g/mol. Its IUPAC name is (5Z)-N-[1-[[(2R)-4-(2-formylpyrrolidin-1-yl)-4-oxobutan-2-yl]amino]-1-oxo-3-(9-tricyclo[4.2.1.12,5]deca-1,5-dienyl)propan-2-yl]-2-[[2-[[2-[[2-[3-hydroxybutanoyl(methyl)amino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]-N-methyl-4-methylideneocta-5,7-dienamide.

Molecular Properties

• Compound Name: (5Z)-N-[1-[[(2R)-4-(2-formylpyrrolidin-1-yl)-4-oxobutan-2-yl]amino]-1-oxo-3-(9-tricyclo[4.2.1.12,5]deca-1,5-dienyl)propan-2-yl]-2-[[2-[[2-[[2-[3-hydroxybutanoyl(methyl)amino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]-N-methyl-4-methylideneocta-5,7-dienamide
• PubChem CID: 166796018
• Molecular Formula: C54H83N7O10
• Molecular Weight: 990.30 g/mol
• Exact Mass: 989.62
• IUPAC Name: (5Z)-N-[1-[[(2R)-4-(2-formylpyrrolidin-1-yl)-4-oxobutan-2-yl]amino]-1-oxo-3-(9-tricyclo[4.2.1.12,5]deca-1,5-dienyl)propan-2-yl]-2-[[2-[[2-[[2-[3-hydroxybutanoyl(methyl)amino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]-N-methyl-4-methylideneocta-5,7-dienamide
• SMILES: C=C/C=C\C(=C)CC(C(=O)N(C)C(CC1C2=C3CCC(=C1CC2)C3)C(=O)N[C@H](C)CC(=O)N1CCCC1C=O)N(C)C(=O)C(COC(C)(C)C)NC(=O)C(CC(C)C)N(C)C(=O)CN(C)C(=O)CC(C)O
• InChI: InChI=1S/C54H83N7O10/c1-14-15-17-34(4)25-46(60(13)52(69)43(32-71-54(7,8)9)56-51(68)44(24-33(2)3)58(11)49(66)30-57(10)47(64)27-36(6)63)53(70)59(12)45(29-42-40-21-22-41(42)38-20-19-37(40)28-38)50(67)55-35(5)26-48(65)61-23-16-18-39(61)31-62/h14-15,17,31,33,35-36,39,42-46,63H,1,4,16,18-30,32H2,2-3,5-13H3,(H,55,67)(H,56,68)/b17-15-/t35-,36?,39?,43?,44?,45?,46?/m1/s1
• InChIKey: LCQPJFNIBZNSFR-SAMAXNKRSA-N
• XLogP: 4.41
• TPSA: 206.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	990.30
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-N-[1-[[(2R)-4-(2-formylpyrrolidin-1-yl)-4-oxobutan-2-yl]amino]-1-oxo-3-(9-tricyclo[4.2.1.12,5]deca-1,5-dienyl)propan-2-yl]-2-[[2-[[2-[[2-[3-hydroxybutanoyl(methyl)amino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]-N-methyl-4-methylideneocta-5,7-dienamide?

The IUPAC name of (5Z)-N-[1-[[(2R)-4-(2-formylpyrrolidin-1-yl)-4-oxobutan-2-yl]amino]-1-oxo-3-(9-tricyclo[4.2.1.12,5]deca-1,5-dienyl)propan-2-yl]-2-[[2-[[2-[[2-[3-hydroxybutanoyl(methyl)amino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]-N-methyl-4-methylideneocta-5,7-dienamide (CID 166796018) is (5Z)-N-[1-[[(2R)-4-(2-formylpyrrolidin-1-yl)-4-oxobutan-2-yl]amino]-1-oxo-3-(9-tricyclo[4.2.1.12,5]deca-1,5-dienyl)propan-2-yl]-2-[[2-[[2-[[2-[3-hydroxybutanoyl(methyl)amino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]-N-methyl-4-methylideneocta-5,7-dienamide.

What is the SMILES notation for (5Z)-N-[1-[[(2R)-4-(2-formylpyrrolidin-1-yl)-4-oxobutan-2-yl]amino]-1-oxo-3-(9-tricyclo[4.2.1.12,5]deca-1,5-dienyl)propan-2-yl]-2-[[2-[[2-[[2-[3-hydroxybutanoyl(methyl)amino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]-N-methyl-4-methylideneocta-5,7-dienamide?

The canonical SMILES for (5Z)-N-[1-[[(2R)-4-(2-formylpyrrolidin-1-yl)-4-oxobutan-2-yl]amino]-1-oxo-3-(9-tricyclo[4.2.1.12,5]deca-1,5-dienyl)propan-2-yl]-2-[[2-[[2-[[2-[3-hydroxybutanoyl(methyl)amino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]-N-methyl-4-methylideneocta-5,7-dienamide is C=C/C=C\C(=C)CC(C(=O)N(C)C(CC1C2=C3CCC(=C1CC2)C3)C(=O)N[C@H](C)CC(=O)N1CCCC1C=O)N(C)C(=O)C(COC(C)(C)C)NC(=O)C(CC(C)C)N(C)C(=O)CN(C)C(=O)CC(C)O.

What is the InChIKey of (5Z)-N-[1-[[(2R)-4-(2-formylpyrrolidin-1-yl)-4-oxobutan-2-yl]amino]-1-oxo-3-(9-tricyclo[4.2.1.12,5]deca-1,5-dienyl)propan-2-yl]-2-[[2-[[2-[[2-[3-hydroxybutanoyl(methyl)amino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]-N-methyl-4-methylideneocta-5,7-dienamide?

The InChIKey is LCQPJFNIBZNSFR-SAMAXNKRSA-N. The full InChI is InChI=1S/C54H83N7O10/c1-14-15-17-34(4)25-46(60(13)52(69)43(32-71-54(7,8)9)56-51(68)44(24-33(2)3)58(11)49(66)30-57(10)47(64)27-36(6)63)53(70)59(12)45(29-42-40-21-22-41(42)38-20-19-37(40)28-38)50(67)55-35(5)26-48(65)61-23-16-18-39(61)31-62/h14-15,17,31,33,35-36,39,42-46,63H,1,4,16,18-30,32H2,2-3,5-13H3,(H,55,67)(H,56,68)/b17-15-/t35-,36?,39?,43?,44?,45?,46?/m1/s1.

What are the key properties of (5Z)-N-[1-[[(2R)-4-(2-formylpyrrolidin-1-yl)-4-oxobutan-2-yl]amino]-1-oxo-3-(9-tricyclo[4.2.1.12,5]deca-1,5-dienyl)propan-2-yl]-2-[[2-[[2-[[2-[3-hydroxybutanoyl(methyl)amino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]-N-methyl-4-methylideneocta-5,7-dienamide?

(5Z)-N-[1-[[(2R)-4-(2-formylpyrrolidin-1-yl)-4-oxobutan-2-yl]amino]-1-oxo-3-(9-tricyclo[4.2.1.12,5]deca-1,5-dienyl)propan-2-yl]-2-[[2-[[2-[[2-[3-hydroxybutanoyl(methyl)amino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]-N-methyl-4-methylideneocta-5,7-dienamide has a molecular weight of 990.30 g/mol, XLogP of 4.41, 26 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-N-[1-[[(2R)-4-(2-formylpyrrolidin-1-yl)-4-oxobutan-2-yl]amino]-1-oxo-3-(9-tricyclo[4.2.1.12,5]deca-1,5-dienyl)propan-2-yl]-2-[[2-[[2-[[2-[3-hydroxybutanoyl(methyl)amino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]-methylamino]-N-methyl-4-methylideneocta-5,7-dienamide is sourced from PubChem (CID 166796018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).