[(3R,5S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-[4-[4-[4-[2-[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-3-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate

C59H74N8O10 — CID 147707049

About [(3R,5S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-[4-[4-[4-[2-[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-3-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate

[(3R,5S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-[4-[4-[4-[2-[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-3-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate (PubChem CID 147707049) has the molecular formula C59H74N8O10 and a molecular weight of 1055.29 g/mol. Its IUPAC name is [(3R,5S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-[4-[4-[4-[2-[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-3-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate.

Molecular Properties

• Compound Name: [(3R,5S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-[4-[4-[4-[2-[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-3-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate
• PubChem CID: 147707049
• Molecular Formula: C59H74N8O10
• Molecular Weight: 1055.29 g/mol
• Exact Mass: 1054.55
• IUPAC Name: [(3R,5S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-[4-[4-[4-[2-[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-3-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate
• SMILES: CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H](OC(=O)N2Cc3ccc4c(c3C2)OCO4)C[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)[nH]4)cc3)cc2)C1)C(C)(C)C
• InChI: InChI=1S/C59H74N8O10/c1-56(2,3)48(63-53(70)76-58(7,8)9)51(68)66-25-13-14-44(66)50-61-29-43(62-50)37-21-19-35(20-22-37)34-15-17-36(18-16-34)39-26-42(60-28-39)45-27-40(31-67(45)52(69)49(57(4,5)6)64-54(71)77-59(10,11)12)75-55(72)65-30-38-23-24-46-47(41(38)32-65)74-33-73-46/h15-24,28-29,40,44-45,48-49H,13-14,25-27,30-33H2,1-12H3,(H,61,62)(H,63,70)(H,64,71)/t40-,44+,45+,48-,49-/m1/s1
• InChIKey: GTZKTIOEKUOPQC-ZLKSVMLASA-N
• XLogP: 10.32
• TPSA: 206.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1055.29
LogP ≤ 5	10.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-[4-[4-[4-[2-[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-3-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate?

The IUPAC name of [(3R,5S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-[4-[4-[4-[2-[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-3-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate (CID 147707049) is [(3R,5S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-[4-[4-[4-[2-[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-3-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate.

What is the SMILES notation for [(3R,5S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-[4-[4-[4-[2-[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-3-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate?

The canonical SMILES for [(3R,5S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-[4-[4-[4-[2-[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-3-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate is CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H](OC(=O)N2Cc3ccc4c(c3C2)OCO4)C[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)[nH]4)cc3)cc2)C1)C(C)(C)C.

What is the InChIKey of [(3R,5S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-[4-[4-[4-[2-[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-3-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate?

The InChIKey is GTZKTIOEKUOPQC-ZLKSVMLASA-N. The full InChI is InChI=1S/C59H74N8O10/c1-56(2,3)48(63-53(70)76-58(7,8)9)51(68)66-25-13-14-44(66)50-61-29-43(62-50)37-21-19-35(20-22-37)34-15-17-36(18-16-34)39-26-42(60-28-39)45-27-40(31-67(45)52(69)49(57(4,5)6)64-54(71)77-59(10,11)12)75-55(72)65-30-38-23-24-46-47(41(38)32-65)74-33-73-46/h15-24,28-29,40,44-45,48-49H,13-14,25-27,30-33H2,1-12H3,(H,61,62)(H,63,70)(H,64,71)/t40-,44+,45+,48-,49-/m1/s1.

What are the key properties of [(3R,5S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-[4-[4-[4-[2-[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-3-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate?

[(3R,5S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-[4-[4-[4-[2-[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-3-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate has a molecular weight of 1055.29 g/mol, XLogP of 10.32, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-[4-[4-[4-[2-[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-3-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate is sourced from PubChem (CID 147707049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).