[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;oxetan-3-yl pyrrolidine-1-carboxylate

C52H71N7O10 — CID 166144825

About [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;oxetan-3-yl pyrrolidine-1-carboxylate

[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;oxetan-3-yl pyrrolidine-1-carboxylate (PubChem CID 166144825) has the molecular formula C52H71N7O10 and a molecular weight of 954.18 g/mol. Its IUPAC name is [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;oxetan-3-yl pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;oxetan-3-yl pyrrolidine-1-carboxylate
• PubChem CID: 166144825
• Molecular Formula: C52H71N7O10
• Molecular Weight: 954.18 g/mol
• Exact Mass: 953.53
• IUPAC Name: [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;oxetan-3-yl pyrrolidine-1-carboxylate
• SMILES: CCn1c(-c2cccnc2C(C)OC)c(CC(C)(C)COC=O)c2cc(-c3cc(O)cc(CC(NC(=O)C(C(C)C)N(C)C=O)C(=O)N4CCCCN4)c3)ccc21.O=C(OC1COC1)N1CCCC1
• InChI: InChI=1S/C44H58N6O7.C8H13NO3/c1-9-49-38-15-14-31(23-35(38)36(24-44(5,6)25-57-27-52)41(49)34-13-12-16-45-39(34)29(4)56-8)32-19-30(20-33(53)22-32)21-37(43(55)50-18-11-10-17-46-50)47-42(54)40(28(2)3)48(7)26-51;10-8(9-3-1-2-4-9)12-7-5-11-6-7/h12-16,19-20,22-23,26-29,37,40,46,53H,9-11,17-18,21,24-25H2,1-8H3,(H,47,54);7H,1-6H2
• InChIKey: NTCSNXDPPHMQEY-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 194.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	954.18
LogP ≤ 5	6.43
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-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;oxetan-3-yl pyrrolidine-1-carboxylate?

The IUPAC name of [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;oxetan-3-yl pyrrolidine-1-carboxylate (CID 166144825) is [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;oxetan-3-yl pyrrolidine-1-carboxylate.

What is the SMILES notation for [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;oxetan-3-yl pyrrolidine-1-carboxylate?

The canonical SMILES for [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;oxetan-3-yl pyrrolidine-1-carboxylate is CCn1c(-c2cccnc2C(C)OC)c(CC(C)(C)COC=O)c2cc(-c3cc(O)cc(CC(NC(=O)C(C(C)C)N(C)C=O)C(=O)N4CCCCN4)c3)ccc21.O=C(OC1COC1)N1CCCC1.

What is the InChIKey of [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;oxetan-3-yl pyrrolidine-1-carboxylate?

The InChIKey is NTCSNXDPPHMQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H58N6O7.C8H13NO3/c1-9-49-38-15-14-31(23-35(38)36(24-44(5,6)25-57-27-52)41(49)34-13-12-16-45-39(34)29(4)56-8)32-19-30(20-33(53)22-32)21-37(43(55)50-18-11-10-17-46-50)47-42(54)40(28(2)3)48(7)26-51;10-8(9-3-1-2-4-9)12-7-5-11-6-7/h12-16,19-20,22-23,26-29,37,40,46,53H,9-11,17-18,21,24-25H2,1-8H3,(H,47,54);7H,1-6H2.

What are the key properties of [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;oxetan-3-yl pyrrolidine-1-carboxylate?

[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;oxetan-3-yl pyrrolidine-1-carboxylate has a molecular weight of 954.18 g/mol, XLogP of 6.43, 19 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;oxetan-3-yl pyrrolidine-1-carboxylate is sourced from PubChem (CID 166144825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).