[3-[5-[3-[(2S)-2-[[(2S)-4-(5-azaspiro[2.4]heptan-2-yl)-2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate

C51H69N7O7 — CID 170085033

About [3-[5-[3-[(2S)-2-[[(2S)-4-(5-azaspiro[2.4]heptan-2-yl)-2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate

[3-[5-[3-[(2S)-2-[[(2S)-4-(5-azaspiro[2.4]heptan-2-yl)-2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate (PubChem CID 170085033) has the molecular formula C51H69N7O7 and a molecular weight of 892.15 g/mol. Its IUPAC name is [3-[5-[3-[(2S)-2-[[(2S)-4-(5-azaspiro[2.4]heptan-2-yl)-2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate.

Molecular Properties

• Compound Name: [3-[5-[3-[(2S)-2-[[(2S)-4-(5-azaspiro[2.4]heptan-2-yl)-2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate
• PubChem CID: 170085033
• Molecular Formula: C51H69N7O7
• Molecular Weight: 892.15 g/mol
• Exact Mass: 891.53
• IUPAC Name: [3-[5-[3-[(2S)-2-[[(2S)-4-(5-azaspiro[2.4]heptan-2-yl)-2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c(CC(C)(C)COC(C)=O)c2cc(-c3cc(O)cc(C[C@H](NC(=O)[C@H](C(C)CC4CC45CCNC5)N(C)C=O)C(=O)N4CCCCN4)c3)ccc21
• InChI: InChI=1S/C51H69N7O7/c1-9-57-44-15-14-36(26-41(44)42(28-50(5,6)30-65-34(4)60)47(57)40-13-12-17-53-45(40)33(3)64-8)37-22-35(23-39(61)25-37)24-43(49(63)58-20-11-10-18-54-58)55-48(62)46(56(7)31-59)32(2)21-38-27-51(38)16-19-52-29-51/h12-15,17,22-23,25-26,31-33,38,43,46,52,54,61H,9-11,16,18-21,24,27-30H2,1-8H3,(H,55,62)/t32?,33-,38?,43-,46-,51?/m0/s1
• InChIKey: XWXQZVHNUSAMOR-WNDZYZARSA-N
• XLogP: 6.57
• TPSA: 167.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	892.15
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[5-[3-[(2S)-2-[[(2S)-4-(5-azaspiro[2.4]heptan-2-yl)-2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate?

The IUPAC name of [3-[5-[3-[(2S)-2-[[(2S)-4-(5-azaspiro[2.4]heptan-2-yl)-2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate (CID 170085033) is [3-[5-[3-[(2S)-2-[[(2S)-4-(5-azaspiro[2.4]heptan-2-yl)-2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate.

What is the SMILES notation for [3-[5-[3-[(2S)-2-[[(2S)-4-(5-azaspiro[2.4]heptan-2-yl)-2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate?

The canonical SMILES for [3-[5-[3-[(2S)-2-[[(2S)-4-(5-azaspiro[2.4]heptan-2-yl)-2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate is CCn1c(-c2cccnc2[C@H](C)OC)c(CC(C)(C)COC(C)=O)c2cc(-c3cc(O)cc(C[C@H](NC(=O)[C@H](C(C)CC4CC45CCNC5)N(C)C=O)C(=O)N4CCCCN4)c3)ccc21.

What is the InChIKey of [3-[5-[3-[(2S)-2-[[(2S)-4-(5-azaspiro[2.4]heptan-2-yl)-2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate?

The InChIKey is XWXQZVHNUSAMOR-WNDZYZARSA-N. The full InChI is InChI=1S/C51H69N7O7/c1-9-57-44-15-14-36(26-41(44)42(28-50(5,6)30-65-34(4)60)47(57)40-13-12-17-53-45(40)33(3)64-8)37-22-35(23-39(61)25-37)24-43(49(63)58-20-11-10-18-54-58)55-48(62)46(56(7)31-59)32(2)21-38-27-51(38)16-19-52-29-51/h12-15,17,22-23,25-26,31-33,38,43,46,52,54,61H,9-11,16,18-21,24,27-30H2,1-8H3,(H,55,62)/t32?,33-,38?,43-,46-,51?/m0/s1.

What are the key properties of [3-[5-[3-[(2S)-2-[[(2S)-4-(5-azaspiro[2.4]heptan-2-yl)-2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate?

[3-[5-[3-[(2S)-2-[[(2S)-4-(5-azaspiro[2.4]heptan-2-yl)-2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate has a molecular weight of 892.15 g/mol, XLogP of 6.57, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[3-[(2S)-2-[[(2S)-4-(5-azaspiro[2.4]heptan-2-yl)-2-[formyl(methyl)amino]-3-methylbutanoyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate is sourced from PubChem (CID 170085033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).