[3-[5-[3-[(2S)-3-(diazinan-1-yl)-2-[[(2S)-2-[[(3S)-1-[4-[(3S,5R)-3,5-dimethylmorpholin-4-yl]-4-methylpent-2-ynoyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate

C61H84N8O8 — CID 170078640

About [3-[5-[3-[(2S)-3-(diazinan-1-yl)-2-[[(2S)-2-[[(3S)-1-[4-[(3S,5R)-3,5-dimethylmorpholin-4-yl]-4-methylpent-2-ynoyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-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)-2-[[(3S)-1-[4-[(3S,5R)-3,5-dimethylmorpholin-4-yl]-4-methylpent-2-ynoyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate (PubChem CID 170078640) has the molecular formula C61H84N8O8 and a molecular weight of 1057.39 g/mol. Its IUPAC name is [3-[5-[3-[(2S)-3-(diazinan-1-yl)-2-[[(2S)-2-[[(3S)-1-[4-[(3S,5R)-3,5-dimethylmorpholin-4-yl]-4-methylpent-2-ynoyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-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)-2-[[(3S)-1-[4-[(3S,5R)-3,5-dimethylmorpholin-4-yl]-4-methylpent-2-ynoyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate
• PubChem CID: 170078640
• Molecular Formula: C61H84N8O8
• Molecular Weight: 1057.39 g/mol
• Exact Mass: 1056.64
• IUPAC Name: [3-[5-[3-[(2S)-3-(diazinan-1-yl)-2-[[(2S)-2-[[(3S)-1-[4-[(3S,5R)-3,5-dimethylmorpholin-4-yl]-4-methylpent-2-ynoyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-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(-c3cccc(C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]4CCN(C(=O)C#CC(C)(C)N5[C@H](C)COC[C@@H]5C)C4)C(=O)N4CCCCN4)c3)ccc21
• InChI: InChI=1S/C61H84N8O8/c1-14-67-52-23-22-46(33-49(52)50(34-60(8,9)38-77-43(7)70)56(67)48-21-18-27-62-54(48)42(6)75-13)45-20-17-19-44(31-45)32-51(59(74)68-29-16-15-28-63-68)64-57(72)55(39(2)3)65(12)58(73)47-25-30-66(35-47)53(71)24-26-61(10,11)69-40(4)36-76-37-41(69)5/h17-23,27,31,33,39-42,47,51,55,63H,14-16,25,28-30,32,34-38H2,1-13H3,(H,64,72)/t40-,41+,42-,47-,51-,55-/m0/s1
• InChIKey: JYPMRFNTRSSDNK-NUVGDDKSSA-N
• XLogP: 7.61
• TPSA: 167.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1057.39
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[5-[3-[(2S)-3-(diazinan-1-yl)-2-[[(2S)-2-[[(3S)-1-[4-[(3S,5R)-3,5-dimethylmorpholin-4-yl]-4-methylpent-2-ynoyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-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)-2-[[(3S)-1-[4-[(3S,5R)-3,5-dimethylmorpholin-4-yl]-4-methylpent-2-ynoyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate (CID 170078640) is [3-[5-[3-[(2S)-3-(diazinan-1-yl)-2-[[(2S)-2-[[(3S)-1-[4-[(3S,5R)-3,5-dimethylmorpholin-4-yl]-4-methylpent-2-ynoyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-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)-2-[[(3S)-1-[4-[(3S,5R)-3,5-dimethylmorpholin-4-yl]-4-methylpent-2-ynoyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-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)-2-[[(3S)-1-[4-[(3S,5R)-3,5-dimethylmorpholin-4-yl]-4-methylpent-2-ynoyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-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(-c3cccc(C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]4CCN(C(=O)C#CC(C)(C)N5[C@H](C)COC[C@@H]5C)C4)C(=O)N4CCCCN4)c3)ccc21.

What is the InChIKey of [3-[5-[3-[(2S)-3-(diazinan-1-yl)-2-[[(2S)-2-[[(3S)-1-[4-[(3S,5R)-3,5-dimethylmorpholin-4-yl]-4-methylpent-2-ynoyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate?

The InChIKey is JYPMRFNTRSSDNK-NUVGDDKSSA-N. The full InChI is InChI=1S/C61H84N8O8/c1-14-67-52-23-22-46(33-49(52)50(34-60(8,9)38-77-43(7)70)56(67)48-21-18-27-62-54(48)42(6)75-13)45-20-17-19-44(31-45)32-51(59(74)68-29-16-15-28-63-68)64-57(72)55(39(2)3)65(12)58(73)47-25-30-66(35-47)53(71)24-26-61(10,11)69-40(4)36-76-37-41(69)5/h17-23,27,31,33,39-42,47,51,55,63H,14-16,25,28-30,32,34-38H2,1-13H3,(H,64,72)/t40-,41+,42-,47-,51-,55-/m0/s1.

What are the key properties of [3-[5-[3-[(2S)-3-(diazinan-1-yl)-2-[[(2S)-2-[[(3S)-1-[4-[(3S,5R)-3,5-dimethylmorpholin-4-yl]-4-methylpent-2-ynoyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-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)-2-[[(3S)-1-[4-[(3S,5R)-3,5-dimethylmorpholin-4-yl]-4-methylpent-2-ynoyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate has a molecular weight of 1057.39 g/mol, XLogP of 7.61, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[3-[(2S)-3-(diazinan-1-yl)-2-[[(2S)-2-[[(3S)-1-[4-[(3S,5R)-3,5-dimethylmorpholin-4-yl]-4-methylpent-2-ynoyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate is sourced from PubChem (CID 170078640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).