[(3R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[2-[1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate

C58H69N9O10 — CID 86343753

About [(3R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[2-[1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate

[(3R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[2-[1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate (PubChem CID 86343753) has the molecular formula C58H69N9O10 and a molecular weight of 1052.24 g/mol. Its IUPAC name is [(3R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[2-[1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate.

Molecular Properties

• Compound Name: [(3R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[2-[1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate
• PubChem CID: 86343753
• Molecular Formula: C58H69N9O10
• Molecular Weight: 1052.24 g/mol
• Exact Mass: 1051.52
• IUPAC Name: [(3R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[2-[1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate
• SMILES: CC(C)[C@H](NC(=O)OC1CCCC1)C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5C[C@@H](OC(=O)N6Cc7cc8c(cc7C6)OCO8)CN5C(=O)[C@@H](NC(=O)OC5CCCC5)C(C)C)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C58H69N9O10/c1-33(2)50(63-56(70)75-41-10-5-6-11-41)54(68)66-23-9-14-46(66)52-59-27-44(61-52)37-19-15-35(16-20-37)36-17-21-38(22-18-36)45-28-60-53(62-45)47-26-43(77-58(72)65-29-39-24-48-49(74-32-73-48)25-40(39)30-65)31-67(47)55(69)51(34(3)4)64-57(71)76-42-12-7-8-13-42/h15-22,24-25,27-28,33-34,41-43,46-47,50-51H,5-14,23,26,29-32H2,1-4H3,(H,59,61)(H,60,62)(H,63,70)(H,64,71)/t43-,46?,47?,50+,51+/m1/s1
• InChIKey: LZMNBJXKTWURSV-FRQYRVHDSA-N
• XLogP: 9.71
• TPSA: 222.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1052.24
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	4
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)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[2-[1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate?

The IUPAC name of [(3R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[2-[1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate (CID 86343753) is [(3R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[2-[1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate.

What is the SMILES notation for [(3R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[2-[1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate?

The canonical SMILES for [(3R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[2-[1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate is CC(C)[C@H](NC(=O)OC1CCCC1)C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5C[C@@H](OC(=O)N6Cc7cc8c(cc7C6)OCO8)CN5C(=O)[C@@H](NC(=O)OC5CCCC5)C(C)C)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of [(3R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[2-[1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate?

The InChIKey is LZMNBJXKTWURSV-FRQYRVHDSA-N. The full InChI is InChI=1S/C58H69N9O10/c1-33(2)50(63-56(70)75-41-10-5-6-11-41)54(68)66-23-9-14-46(66)52-59-27-44(61-52)37-19-15-35(16-20-37)36-17-21-38(22-18-36)45-28-60-53(62-45)47-26-43(77-58(72)65-29-39-24-48-49(74-32-73-48)25-40(39)30-65)31-67(47)55(69)51(34(3)4)64-57(71)76-42-12-7-8-13-42/h15-22,24-25,27-28,33-34,41-43,46-47,50-51H,5-14,23,26,29-32H2,1-4H3,(H,59,61)(H,60,62)(H,63,70)(H,64,71)/t43-,46?,47?,50+,51+/m1/s1.

What are the key properties of [(3R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[2-[1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate?

[(3R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[2-[1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate has a molecular weight of 1052.24 g/mol, XLogP of 9.71, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[2-[1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate is sourced from PubChem (CID 86343753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).