[3-[5-[2-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate;pyrrolidine-3-carbaldehyde

C47H68N8O6S — CID 166145209

About [3-[5-[2-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate;pyrrolidine-3-carbaldehyde

[3-[5-[2-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate;pyrrolidine-3-carbaldehyde (PubChem CID 166145209) has the molecular formula C47H68N8O6S and a molecular weight of 873.18 g/mol. Its IUPAC name is [3-[5-[2-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate;pyrrolidine-3-carbaldehyde.

Molecular Properties

• Compound Name: [3-[5-[2-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate;pyrrolidine-3-carbaldehyde
• PubChem CID: 166145209
• Molecular Formula: C47H68N8O6S
• Molecular Weight: 873.18 g/mol
• Exact Mass: 872.50
• IUPAC Name: [3-[5-[2-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate;pyrrolidine-3-carbaldehyde
• SMILES: CCn1c(-c2cccnc2C(C)OC)c(CC(C)(C)COC(C)=O)c2cc(-c3csc(CC(NC(=O)C(C(C)C)N(C)C)C(=O)N4CCCCN4)n3)ccc21.O=CC1CCNC1
• InChI: InChI=1S/C42H59N7O5S.C5H9NO/c1-11-48-35-17-16-29(21-31(35)32(23-42(6,7)25-54-28(5)50)39(48)30-15-14-18-43-37(30)27(4)53-10)34-24-55-36(45-34)22-33(41(52)49-20-13-12-19-44-49)46-40(51)38(26(2)3)47(8)9;7-4-5-1-2-6-3-5/h14-18,21,24,26-27,33,38,44H,11-13,19-20,22-23,25H2,1-10H3,(H,46,51);4-6H,1-3H2
• InChIKey: OGRGONQMNNXCPD-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 160.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.18
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[5-[2-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate;pyrrolidine-3-carbaldehyde?

The IUPAC name of [3-[5-[2-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate;pyrrolidine-3-carbaldehyde (CID 166145209) is [3-[5-[2-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate;pyrrolidine-3-carbaldehyde.

What is the SMILES notation for [3-[5-[2-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate;pyrrolidine-3-carbaldehyde?

The canonical SMILES for [3-[5-[2-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate;pyrrolidine-3-carbaldehyde is CCn1c(-c2cccnc2C(C)OC)c(CC(C)(C)COC(C)=O)c2cc(-c3csc(CC(NC(=O)C(C(C)C)N(C)C)C(=O)N4CCCCN4)n3)ccc21.O=CC1CCNC1.

What is the InChIKey of [3-[5-[2-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate;pyrrolidine-3-carbaldehyde?

The InChIKey is OGRGONQMNNXCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H59N7O5S.C5H9NO/c1-11-48-35-17-16-29(21-31(35)32(23-42(6,7)25-54-28(5)50)39(48)30-15-14-18-43-37(30)27(4)53-10)34-24-55-36(45-34)22-33(41(52)49-20-13-12-19-44-49)46-40(51)38(26(2)3)47(8)9;7-4-5-1-2-6-3-5/h14-18,21,24,26-27,33,38,44H,11-13,19-20,22-23,25H2,1-10H3,(H,46,51);4-6H,1-3H2.

What are the key properties of [3-[5-[2-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate;pyrrolidine-3-carbaldehyde?

[3-[5-[2-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate;pyrrolidine-3-carbaldehyde has a molecular weight of 873.18 g/mol, XLogP of 6.22, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[2-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-1,3-thiazol-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate;pyrrolidine-3-carbaldehyde is sourced from PubChem (CID 166145209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).