[3-[5-[(Z)-3-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]prop-1-enyl]-4-ethenyl-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]pyrrol-3-yl]-2,2-dimethylpropyl] formate

C45H62N6O6 — CID 166145051

About [3-[5-[(Z)-3-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]prop-1-enyl]-4-ethenyl-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]pyrrol-3-yl]-2,2-dimethylpropyl] formate

[3-[5-[(Z)-3-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]prop-1-enyl]-4-ethenyl-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]pyrrol-3-yl]-2,2-dimethylpropyl] formate (PubChem CID 166145051) has the molecular formula C45H62N6O6 and a molecular weight of 783.03 g/mol. Its IUPAC name is [3-[5-[(Z)-3-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]prop-1-enyl]-4-ethenyl-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]pyrrol-3-yl]-2,2-dimethylpropyl] formate.

Molecular Properties

• Compound Name: [3-[5-[(Z)-3-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]prop-1-enyl]-4-ethenyl-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]pyrrol-3-yl]-2,2-dimethylpropyl] formate
• PubChem CID: 166145051
• Molecular Formula: C45H62N6O6
• Molecular Weight: 783.03 g/mol
• Exact Mass: 782.47
• IUPAC Name: [3-[5-[(Z)-3-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]prop-1-enyl]-4-ethenyl-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]pyrrol-3-yl]-2,2-dimethylpropyl] formate
• SMILES: C=Cc1c(CC(C)(C)COC=O)c(-c2cccnc2C(C)OC)n(CC)c1/C=C\Cc1cccc(CC(NC(=O)C(C(C)C)N(C)C=O)C(=O)N2CCCCN2)c1
• InChI: InChI=1S/C45H62N6O6/c1-10-35-37(27-45(6,7)28-57-30-53)42(36-20-16-22-46-40(36)32(5)56-9)50(11-2)39(35)21-15-18-33-17-14-19-34(25-33)26-38(44(55)51-24-13-12-23-47-51)48-43(54)41(31(3)4)49(8)29-52/h10,14-17,19-22,25,29-32,38,41,47H,1,11-13,18,23-24,26-28H2,2-9H3,(H,48,54)/b21-15-
• InChIKey: BKXVJQCDSSBZHO-QNGOZBTKSA-N
• XLogP: 6.19
• TPSA: 135.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.03
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[5-[(Z)-3-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]prop-1-enyl]-4-ethenyl-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]pyrrol-3-yl]-2,2-dimethylpropyl] formate?

The IUPAC name of [3-[5-[(Z)-3-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]prop-1-enyl]-4-ethenyl-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]pyrrol-3-yl]-2,2-dimethylpropyl] formate (CID 166145051) is [3-[5-[(Z)-3-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]prop-1-enyl]-4-ethenyl-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]pyrrol-3-yl]-2,2-dimethylpropyl] formate.

What is the SMILES notation for [3-[5-[(Z)-3-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]prop-1-enyl]-4-ethenyl-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]pyrrol-3-yl]-2,2-dimethylpropyl] formate?

The canonical SMILES for [3-[5-[(Z)-3-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]prop-1-enyl]-4-ethenyl-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]pyrrol-3-yl]-2,2-dimethylpropyl] formate is C=Cc1c(CC(C)(C)COC=O)c(-c2cccnc2C(C)OC)n(CC)c1/C=C\Cc1cccc(CC(NC(=O)C(C(C)C)N(C)C=O)C(=O)N2CCCCN2)c1.

What is the InChIKey of [3-[5-[(Z)-3-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]prop-1-enyl]-4-ethenyl-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]pyrrol-3-yl]-2,2-dimethylpropyl] formate?

The InChIKey is BKXVJQCDSSBZHO-QNGOZBTKSA-N. The full InChI is InChI=1S/C45H62N6O6/c1-10-35-37(27-45(6,7)28-57-30-53)42(36-20-16-22-46-40(36)32(5)56-9)50(11-2)39(35)21-15-18-33-17-14-19-34(25-33)26-38(44(55)51-24-13-12-23-47-51)48-43(54)41(31(3)4)49(8)29-52/h10,14-17,19-22,25,29-32,38,41,47H,1,11-13,18,23-24,26-28H2,2-9H3,(H,48,54)/b21-15-.

What are the key properties of [3-[5-[(Z)-3-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]prop-1-enyl]-4-ethenyl-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]pyrrol-3-yl]-2,2-dimethylpropyl] formate?

[3-[5-[(Z)-3-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]prop-1-enyl]-4-ethenyl-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]pyrrol-3-yl]-2,2-dimethylpropyl] formate has a molecular weight of 783.03 g/mol, XLogP of 6.19, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[(Z)-3-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]prop-1-enyl]-4-ethenyl-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]pyrrol-3-yl]-2,2-dimethylpropyl] formate is sourced from PubChem (CID 166145051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).