[3-[5-[3-[(2S)-3-(diazinan-1-yl)-2-[[(2S)-3-methyl-2-[methyl-[(2S,3S)-2-methylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate

C50H69N7O7 — CID 170085026

About [3-[5-[3-[(2S)-3-(diazinan-1-yl)-2-[[(2S)-3-methyl-2-[methyl-[(2S,3S)-2-methylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate

[3-[5-[3-[(2S)-3-(diazinan-1-yl)-2-[[(2S)-3-methyl-2-[methyl-[(2S,3S)-2-methylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate (PubChem CID 170085026) has the molecular formula C50H69N7O7 and a molecular weight of 880.14 g/mol. Its IUPAC name is [3-[5-[3-[(2S)-3-(diazinan-1-yl)-2-[[(2S)-3-methyl-2-[methyl-[(2S,3S)-2-methylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-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)-3-(diazinan-1-yl)-2-[[(2S)-3-methyl-2-[methyl-[(2S,3S)-2-methylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate
• PubChem CID: 170085026
• Molecular Formula: C50H69N7O7
• Molecular Weight: 880.14 g/mol
• Exact Mass: 879.53
• IUPAC Name: [3-[5-[3-[(2S)-3-(diazinan-1-yl)-2-[[(2S)-3-methyl-2-[methyl-[(2S,3S)-2-methylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-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)C)N(C)C(=O)[C@H]4CCN[C@H]4C)C(=O)N4CCCCN4)c3)ccc21
• InChI: InChI=1S/C50H69N7O7/c1-11-56-43-17-16-35(27-40(43)41(28-50(7,8)29-64-33(6)58)46(56)39-15-14-19-52-44(39)32(5)63-10)36-23-34(24-37(59)26-36)25-42(49(62)57-22-13-12-20-53-57)54-47(60)45(30(2)3)55(9)48(61)38-18-21-51-31(38)4/h14-17,19,23-24,26-27,30-32,38,42,45,51,53,59H,11-13,18,20-22,25,28-29H2,1-10H3,(H,54,60)/t31-,32-,38-,42-,45-/m0/s1
• InChIKey: VWXGBWUWLZJXQU-FZKAZJLUSA-N
• XLogP: 6.57
• TPSA: 167.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.14
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [3-[5-[3-[(2S)-3-(diazinan-1-yl)-2-[[(2S)-3-methyl-2-[methyl-[(2S,3S)-2-methylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-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)-3-(diazinan-1-yl)-2-[[(2S)-3-methyl-2-[methyl-[(2S,3S)-2-methylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate (CID 170085026) is [3-[5-[3-[(2S)-3-(diazinan-1-yl)-2-[[(2S)-3-methyl-2-[methyl-[(2S,3S)-2-methylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-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)-3-(diazinan-1-yl)-2-[[(2S)-3-methyl-2-[methyl-[(2S,3S)-2-methylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-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)-3-(diazinan-1-yl)-2-[[(2S)-3-methyl-2-[methyl-[(2S,3S)-2-methylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-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)C)N(C)C(=O)[C@H]4CCN[C@H]4C)C(=O)N4CCCCN4)c3)ccc21.

What is the InChIKey of [3-[5-[3-[(2S)-3-(diazinan-1-yl)-2-[[(2S)-3-methyl-2-[methyl-[(2S,3S)-2-methylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate?

The InChIKey is VWXGBWUWLZJXQU-FZKAZJLUSA-N. The full InChI is InChI=1S/C50H69N7O7/c1-11-56-43-17-16-35(27-40(43)41(28-50(7,8)29-64-33(6)58)46(56)39-15-14-19-52-44(39)32(5)63-10)36-23-34(24-37(59)26-36)25-42(49(62)57-22-13-12-20-53-57)54-47(60)45(30(2)3)55(9)48(61)38-18-21-51-31(38)4/h14-17,19,23-24,26-27,30-32,38,42,45,51,53,59H,11-13,18,20-22,25,28-29H2,1-10H3,(H,54,60)/t31-,32-,38-,42-,45-/m0/s1.

What are the key properties of [3-[5-[3-[(2S)-3-(diazinan-1-yl)-2-[[(2S)-3-methyl-2-[methyl-[(2S,3S)-2-methylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate?

[3-[5-[3-[(2S)-3-(diazinan-1-yl)-2-[[(2S)-3-methyl-2-[methyl-[(2S,3S)-2-methylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-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 880.14 g/mol, XLogP of 6.57, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[3-[(2S)-3-(diazinan-1-yl)-2-[[(2S)-3-methyl-2-[methyl-[(2S,3S)-2-methylpyrrolidine-3-carbonyl]amino]butanoyl]amino]-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 170085026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).