[3-[5-[3-[(2S)-2-[[(2S)-2-[[(3S)-1-[3-[(6R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]prop-2-ynoyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]phenyl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate

C59H78N8O8 — CID 170078315

About [3-[5-[3-[(2S)-2-[[(2S)-2-[[(3S)-1-[3-[(6R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]prop-2-ynoyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]phenyl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate

[3-[5-[3-[(2S)-2-[[(2S)-2-[[(3S)-1-[3-[(6R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]prop-2-ynoyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]phenyl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate (PubChem CID 170078315) has the molecular formula C59H78N8O8 and a molecular weight of 1027.32 g/mol. Its IUPAC name is [3-[5-[3-[(2S)-2-[[(2S)-2-[[(3S)-1-[3-[(6R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]prop-2-ynoyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoyl]amino]-3-(diazinan-1-yl)-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)-2-[[(2S)-2-[[(3S)-1-[3-[(6R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]prop-2-ynoyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]phenyl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate
• PubChem CID: 170078315
• Molecular Formula: C59H78N8O8
• Molecular Weight: 1027.32 g/mol
• Exact Mass: 1026.59
• IUPAC Name: [3-[5-[3-[(2S)-2-[[(2S)-2-[[(3S)-1-[3-[(6R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]prop-2-ynoyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoyl]amino]-3-(diazinan-1-yl)-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#C[C@H]5CC[C@@H]6COCCN65)C4)C(=O)N4CCCCN4)c3)ccc21
• InChI: InChI=1S/C59H78N8O8/c1-10-65-51-22-18-43(33-48(51)49(34-59(6,7)37-75-40(5)68)55(65)47-17-14-25-60-53(47)39(4)73-9)42-16-13-15-41(31-42)32-50(58(72)67-27-12-11-26-61-67)62-56(70)54(38(2)3)63(8)57(71)44-24-28-64(35-44)52(69)23-21-45-19-20-46-36-74-30-29-66(45)46/h13-18,22,25,31,33,38-39,44-46,50,54,61H,10-12,19-20,24,26-30,32,34-37H2,1-9H3,(H,62,70)/t39-,44-,45+,46+,50-,54-/m0/s1
• InChIKey: VSLQGUHSLPNXQZ-FNKHKAAWSA-N
• XLogP: 6.58
• TPSA: 167.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1027.32
LogP ≤ 5	6.58
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)-2-[[(2S)-2-[[(3S)-1-[3-[(6R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]prop-2-ynoyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoyl]amino]-3-(diazinan-1-yl)-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)-2-[[(2S)-2-[[(3S)-1-[3-[(6R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]prop-2-ynoyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]phenyl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate (CID 170078315) is [3-[5-[3-[(2S)-2-[[(2S)-2-[[(3S)-1-[3-[(6R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]prop-2-ynoyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoyl]amino]-3-(diazinan-1-yl)-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)-2-[[(2S)-2-[[(3S)-1-[3-[(6R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]prop-2-ynoyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoyl]amino]-3-(diazinan-1-yl)-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)-2-[[(2S)-2-[[(3S)-1-[3-[(6R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]prop-2-ynoyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoyl]amino]-3-(diazinan-1-yl)-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#C[C@H]5CC[C@@H]6COCCN65)C4)C(=O)N4CCCCN4)c3)ccc21.

What is the InChIKey of [3-[5-[3-[(2S)-2-[[(2S)-2-[[(3S)-1-[3-[(6R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]prop-2-ynoyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]phenyl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate?

The InChIKey is VSLQGUHSLPNXQZ-FNKHKAAWSA-N. The full InChI is InChI=1S/C59H78N8O8/c1-10-65-51-22-18-43(33-48(51)49(34-59(6,7)37-75-40(5)68)55(65)47-17-14-25-60-53(47)39(4)73-9)42-16-13-15-41(31-42)32-50(58(72)67-27-12-11-26-61-67)62-56(70)54(38(2)3)63(8)57(71)44-24-28-64(35-44)52(69)23-21-45-19-20-46-36-74-30-29-66(45)46/h13-18,22,25,31,33,38-39,44-46,50,54,61H,10-12,19-20,24,26-30,32,34-37H2,1-9H3,(H,62,70)/t39-,44-,45+,46+,50-,54-/m0/s1.

What are the key properties of [3-[5-[3-[(2S)-2-[[(2S)-2-[[(3S)-1-[3-[(6R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]prop-2-ynoyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]phenyl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate?

[3-[5-[3-[(2S)-2-[[(2S)-2-[[(3S)-1-[3-[(6R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]prop-2-ynoyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]phenyl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate has a molecular weight of 1027.32 g/mol, XLogP of 6.58, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[3-[(2S)-2-[[(2S)-2-[[(3S)-1-[3-[(6R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]prop-2-ynoyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]phenyl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] acetate is sourced from PubChem (CID 170078315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).