sodium;[3-[5-[3-[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-[ethylamino(methyl)amino]-3-oxopropyl]-5-methylphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;2-(3-formylpyrrolidin-1-yl)prop-2-enylazanide

C52H75N8NaO6 — CID 171516677

About sodium;[3-[5-[3-[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-[ethylamino(methyl)amino]-3-oxopropyl]-5-methylphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;2-(3-formylpyrrolidin-1-yl)prop-2-enylazanide

sodium;[3-[5-[3-[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-[ethylamino(methyl)amino]-3-oxopropyl]-5-methylphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;2-(3-formylpyrrolidin-1-yl)prop-2-enylazanide (PubChem CID 171516677) has the molecular formula C52H75N8NaO6 and a molecular weight of 931.21 g/mol. Its IUPAC name is sodium;[3-[5-[3-[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-[ethylamino(methyl)amino]-3-oxopropyl]-5-methylphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;2-(3-formylpyrrolidin-1-yl)prop-2-enylazanide.

Molecular Properties

• Compound Name: sodium;[3-[5-[3-[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-[ethylamino(methyl)amino]-3-oxopropyl]-5-methylphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;2-(3-formylpyrrolidin-1-yl)prop-2-enylazanide
• PubChem CID: 171516677
• Molecular Formula: C52H75N8NaO6
• Molecular Weight: 931.21 g/mol
• Exact Mass: 930.57
• IUPAC Name: sodium;[3-[5-[3-[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-[ethylamino(methyl)amino]-3-oxopropyl]-5-methylphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;2-(3-formylpyrrolidin-1-yl)prop-2-enylazanide
• SMILES: C=C(C[NH-])N1CCC(C=O)C1.CCNN(C)C(=O)C(Cc1cc(C)cc(-c2ccc3c(c2)c(CC(C)(C)COC=O)c(-c2cccnc2C(C)OC)n3CC)c1)NC(=O)C(C(C)C)N(C)C.[Na+]
• InChI: InChI=1S/C44H62N6O5.C8H13N2O.Na/c1-13-46-49(11)43(53)37(47-42(52)40(28(3)4)48(9)10)23-31-20-29(5)21-33(22-31)32-17-18-38-35(24-32)36(25-44(7,8)26-55-27-51)41(50(38)14-2)34-16-15-19-45-39(34)30(6)54-12;1-7(4-9)10-3-2-8(5-10)6-11;/h15-22,24,27-28,30,37,40,46H,13-14,23,25-26H2,1-12H3,(H,47,52);6,8-9H,1-5H2;/q;-1;+1
• InChIKey: HQLJYQBZFVYTPM-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 162.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.21
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;[3-[5-[3-[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-[ethylamino(methyl)amino]-3-oxopropyl]-5-methylphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;2-(3-formylpyrrolidin-1-yl)prop-2-enylazanide?

The IUPAC name of sodium;[3-[5-[3-[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-[ethylamino(methyl)amino]-3-oxopropyl]-5-methylphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;2-(3-formylpyrrolidin-1-yl)prop-2-enylazanide (CID 171516677) is sodium;[3-[5-[3-[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-[ethylamino(methyl)amino]-3-oxopropyl]-5-methylphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;2-(3-formylpyrrolidin-1-yl)prop-2-enylazanide.

What is the SMILES notation for sodium;[3-[5-[3-[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-[ethylamino(methyl)amino]-3-oxopropyl]-5-methylphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;2-(3-formylpyrrolidin-1-yl)prop-2-enylazanide?

The canonical SMILES for sodium;[3-[5-[3-[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-[ethylamino(methyl)amino]-3-oxopropyl]-5-methylphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;2-(3-formylpyrrolidin-1-yl)prop-2-enylazanide is C=C(C[NH-])N1CCC(C=O)C1.CCNN(C)C(=O)C(Cc1cc(C)cc(-c2ccc3c(c2)c(CC(C)(C)COC=O)c(-c2cccnc2C(C)OC)n3CC)c1)NC(=O)C(C(C)C)N(C)C.[Na+].

What is the InChIKey of sodium;[3-[5-[3-[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-[ethylamino(methyl)amino]-3-oxopropyl]-5-methylphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;2-(3-formylpyrrolidin-1-yl)prop-2-enylazanide?

The InChIKey is HQLJYQBZFVYTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H62N6O5.C8H13N2O.Na/c1-13-46-49(11)43(53)37(47-42(52)40(28(3)4)48(9)10)23-31-20-29(5)21-33(22-31)32-17-18-38-35(24-32)36(25-44(7,8)26-55-27-51)41(50(38)14-2)34-16-15-19-45-39(34)30(6)54-12;1-7(4-9)10-3-2-8(5-10)6-11;/h15-22,24,27-28,30,37,40,46H,13-14,23,25-26H2,1-12H3,(H,47,52);6,8-9H,1-5H2;/q;-1;+1.

What are the key properties of sodium;[3-[5-[3-[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-[ethylamino(methyl)amino]-3-oxopropyl]-5-methylphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;2-(3-formylpyrrolidin-1-yl)prop-2-enylazanide?

sodium;[3-[5-[3-[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-[ethylamino(methyl)amino]-3-oxopropyl]-5-methylphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;2-(3-formylpyrrolidin-1-yl)prop-2-enylazanide has a molecular weight of 931.21 g/mol, XLogP of 4.82, 22 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;[3-[5-[3-[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-[ethylamino(methyl)amino]-3-oxopropyl]-5-methylphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;2-(3-formylpyrrolidin-1-yl)prop-2-enylazanide is sourced from PubChem (CID 171516677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).