[(3R,5S)-5-[5-[4-[4-[2-[(2S,4R)-4-(6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carbonyloxy)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-3-yl] 3,4,7,9-tetrahydro-2H-pyrano[2,3-e]isoindole-8-carboxylate

C62H68N10O13 — CID 129019263

IUPAC[(3R,5S)-5-[5-[4-[4-[2-[(2S,4R)-4-(6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carbonyloxy)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-3-yl] 3,4,7,9-tetrahydro-2H-pyrano[2,3-e]isoindole-8-carboxylate
SMILESCOC(=O)N[C@H](C(=O)N1C[C@H](OC(=O)N2Cc3ccc4c(c3C2)OCCC4)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@@H](OC(=O)N6Cc7ccc8c(c7C6)OCO8)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
InChIInChI=1S/C62H68N10O13/c1-33(2)51(67-59(75)79-5)57(73)71-28-42(84-61(77)69-26-40-18-17-39-8-7-21-81-53(39)44(40)30-69)22-48(71)55-63-24-46(65-55)37-13-9-35(10-14-37)36-11-15-38(16-12-36)47-25-64-56(66-47)49-23-43(29-72(49)58(74)52(34(3)4)68-60(76)80-6)85-62(78)70-27-41-19-20-50-54(45(41)31-70)83-32-82-50/h9-20,24-25,33-34,42-43,48-49,51-52H,7-8,21-23,26-32H2,1-6H3,(H,63,65)(H,64,66)(H,67,75)(H,68,76)/t42-,43-,48+,49+,51+,52+/m1/s1
InChIKeyJVIMRVGVBBMIBK-JHQOTPLBSA-N
MW1161.28 g/mol
LogP8.54
Rot. Bonds13

About [(3R,5S)-5-[5-[4-[4-[2-[(2S,4R)-4-(6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carbonyloxy)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-3-yl] 3,4,7,9-tetrahydro-2H-pyrano[2,3-e]isoindole-8-carboxylate

[(3R,5S)-5-[5-[4-[4-[2-[(2S,4R)-4-(6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carbonyloxy)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-3-yl] 3,4,7,9-tetrahydro-2H-pyrano[2,3-e]isoindole-8-carboxylate (PubChem CID 129019263) has the molecular formula C62H68N10O13 and a molecular weight of 1161.28 g/mol. Its IUPAC name is [(3R,5S)-5-[5-[4-[4-[2-[(2S,4R)-4-(6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carbonyloxy)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-3-yl] 3,4,7,9-tetrahydro-2H-pyrano[2,3-e]isoindole-8-carboxylate.

Molecular Properties

Compound Name[(3R,5S)-5-[5-[4-[4-[2-[(2S,4R)-4-(6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carbonyloxy)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-3-yl] 3,4,7,9-tetrahydro-2H-pyrano[2,3-e]isoindole-8-carboxylate
PubChem CID129019263
Molecular FormulaC62H68N10O13
Molecular Weight1161.28 g/mol
Exact Mass1160.50
IUPAC Name[(3R,5S)-5-[5-[4-[4-[2-[(2S,4R)-4-(6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carbonyloxy)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-3-yl] 3,4,7,9-tetrahydro-2H-pyrano[2,3-e]isoindole-8-carboxylate
SMILESCOC(=O)N[C@H](C(=O)N1C[C@H](OC(=O)N2Cc3ccc4c(c3C2)OCCC4)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@@H](OC(=O)N6Cc7ccc8c(c7C6)OCO8)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
InChIInChI=1S/C62H68N10O13/c1-33(2)51(67-59(75)79-5)57(73)71-28-42(84-61(77)69-26-40-18-17-39-8-7-21-81-53(39)44(40)30-69)22-48(71)55-63-24-46(65-55)37-13-9-35(10-14-37)36-11-15-38(16-12-36)47-25-64-56(66-47)49-23-43(29-72(49)58(74)52(34(3)4)68-60(76)80-6)85-62(78)70-27-41-19-20-50-54(45(41)31-70)83-32-82-50/h9-20,24-25,33-34,42-43,48-49,51-52H,7-8,21-23,26-32H2,1-6H3,(H,63,65)(H,64,66)(H,67,75)(H,68,76)/t42-,43-,48+,49+,51+,52+/m1/s1
InChIKeyJVIMRVGVBBMIBK-JHQOTPLBSA-N
XLogP8.54
TPSA261.41 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001161.28
LogP ≤ 58.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(3R,5S)-5-[5-[4-[4-[2-[(2S,4R)-4-(6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carbonyloxy)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-3-yl] 3,4,7,9-tetrahydro-2H-pyrano[2,3-e]isoindole-8-carboxylate with MolForge

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Related Compounds

CID 67683363
CID 67683363
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CID 46932043
CID 46932043
CID 46932231
CID 46932231
CID 56962051
CID 56962051
CID 57330524
CID 57330524
CID 57339487
CID 57339487
CID 59610216
CID 59610216
CID 66556208
CID 66556208
CID 67681739
CID 67681739
CID 67681964
CID 67681964
CID 67682290
CID 67682290

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-[5-[4-[4-[2-[(2S,4R)-4-(6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carbonyloxy)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-3-yl] 3,4,7,9-tetrahydro-2H-pyrano[2,3-e]isoindole-8-carboxylate?
The IUPAC name of [(3R,5S)-5-[5-[4-[4-[2-[(2S,4R)-4-(6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carbonyloxy)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-3-yl] 3,4,7,9-tetrahydro-2H-pyrano[2,3-e]isoindole-8-carboxylate (CID 129019263) is [(3R,5S)-5-[5-[4-[4-[2-[(2S,4R)-4-(6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carbonyloxy)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-3-yl] 3,4,7,9-tetrahydro-2H-pyrano[2,3-e]isoindole-8-carboxylate.
What is the SMILES notation for [(3R,5S)-5-[5-[4-[4-[2-[(2S,4R)-4-(6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carbonyloxy)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-3-yl] 3,4,7,9-tetrahydro-2H-pyrano[2,3-e]isoindole-8-carboxylate?
The canonical SMILES for [(3R,5S)-5-[5-[4-[4-[2-[(2S,4R)-4-(6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carbonyloxy)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-3-yl] 3,4,7,9-tetrahydro-2H-pyrano[2,3-e]isoindole-8-carboxylate is COC(=O)N[C@H](C(=O)N1C[C@H](OC(=O)N2Cc3ccc4c(c3C2)OCCC4)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5C[C@@H](OC(=O)N6Cc7ccc8c(c7C6)OCO8)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C.
What is the InChIKey of [(3R,5S)-5-[5-[4-[4-[2-[(2S,4R)-4-(6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carbonyloxy)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-3-yl] 3,4,7,9-tetrahydro-2H-pyrano[2,3-e]isoindole-8-carboxylate?
The InChIKey is JVIMRVGVBBMIBK-JHQOTPLBSA-N. The full InChI is InChI=1S/C62H68N10O13/c1-33(2)51(67-59(75)79-5)57(73)71-28-42(84-61(77)69-26-40-18-17-39-8-7-21-81-53(39)44(40)30-69)22-48(71)55-63-24-46(65-55)37-13-9-35(10-14-37)36-11-15-38(16-12-36)47-25-64-56(66-47)49-23-43(29-72(49)58(74)52(34(3)4)68-60(76)80-6)85-62(78)70-27-41-19-20-50-54(45(41)31-70)83-32-82-50/h9-20,24-25,33-34,42-43,48-49,51-52H,7-8,21-23,26-32H2,1-6H3,(H,63,65)(H,64,66)(H,67,75)(H,68,76)/t42-,43-,48+,49+,51+,52+/m1/s1.
What are the key properties of [(3R,5S)-5-[5-[4-[4-[2-[(2S,4R)-4-(6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carbonyloxy)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-3-yl] 3,4,7,9-tetrahydro-2H-pyrano[2,3-e]isoindole-8-carboxylate?
[(3R,5S)-5-[5-[4-[4-[2-[(2S,4R)-4-(6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carbonyloxy)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-3-yl] 3,4,7,9-tetrahydro-2H-pyrano[2,3-e]isoindole-8-carboxylate has a molecular weight of 1161.28 g/mol, XLogP of 8.54, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-5-[5-[4-[4-[2-[(2S,4R)-4-(6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carbonyloxy)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-3-yl] 3,4,7,9-tetrahydro-2H-pyrano[2,3-e]isoindole-8-carboxylate is sourced from PubChem (CID 129019263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).