[(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[(2E)-2-[4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-ylidene]-1,3-dihydroimidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate

C50H57N9O11 — CID 144970990

IUPAC[(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[(2E)-2-[4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-ylidene]-1,3-dihydroimidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate
SMILESCOC(=O)N[C@H](C(=O)N1CCOC/C1=C1/NC=C(c2ccc(-c3ccc(-c4cnc(C5C[C@H](OC(=O)N6Cc7ccc8c(c7C6)OCO8)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)N1)C(C)C
InChIInChI=1S/C50H57N9O11/c1-27(2)41(55-48(62)65-5)46(60)58-17-18-67-25-39(58)45-52-21-37(54-45)32-13-9-30(10-14-32)29-7-11-31(12-8-29)36-20-51-44(53-36)38-19-34(23-59(38)47(61)42(28(3)4)56-49(63)66-6)70-50(64)57-22-33-15-16-40-43(35(33)24-57)69-26-68-40/h7-16,20-21,27-28,34,38,41-42,52,54H,17-19,22-26H2,1-6H3,(H,51,53)(H,55,62)(H,56,63)/b45-39+/t34-,38?,41-,42-/m0/s1
InChIKeyUDOJFAXMLXPLIS-VIQHSLAASA-N
MW960.06 g/mol
LogP5.55
Rot. Bonds11

About [(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[(2E)-2-[4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-ylidene]-1,3-dihydroimidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate

[(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[(2E)-2-[4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-ylidene]-1,3-dihydroimidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate (PubChem CID 144970990) has the molecular formula C50H57N9O11 and a molecular weight of 960.06 g/mol. Its IUPAC name is [(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[(2E)-2-[4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-ylidene]-1,3-dihydroimidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate.

Molecular Properties

Compound Name[(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[(2E)-2-[4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-ylidene]-1,3-dihydroimidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate
PubChem CID144970990
Molecular FormulaC50H57N9O11
Molecular Weight960.06 g/mol
Exact Mass959.42
IUPAC Name[(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[(2E)-2-[4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-ylidene]-1,3-dihydroimidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate
SMILESCOC(=O)N[C@H](C(=O)N1CCOC/C1=C1/NC=C(c2ccc(-c3ccc(-c4cnc(C5C[C@H](OC(=O)N6Cc7ccc8c(c7C6)OCO8)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)N1)C(C)C
InChIInChI=1S/C50H57N9O11/c1-27(2)41(55-48(62)65-5)46(60)58-17-18-67-25-39(58)45-52-21-37(54-45)32-13-9-30(10-14-32)29-7-11-31(12-8-29)36-20-51-44(53-36)38-19-34(23-59(38)47(61)42(28(3)4)56-49(63)66-6)70-50(64)57-22-33-15-16-40-43(35(33)24-57)69-26-68-40/h7-16,20-21,27-28,34,38,41-42,52,54H,17-19,22-26H2,1-6H3,(H,51,53)(H,55,62)(H,56,63)/b45-39+/t34-,38?,41-,42-/m0/s1
InChIKeyUDOJFAXMLXPLIS-VIQHSLAASA-N
XLogP5.55
TPSA227.25 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500960.06
LogP ≤ 55.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[(2E)-2-[4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-ylidene]-1,3-dihydroimidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate with MolForge

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Related Compounds

methyl N-[(2S)-1-[4-[6,8-dihydro-[1,3]dioxolo[4,5-e]isoindol-7-yl(hydroxy)methoxy]-2-[5-[4-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 129018947
[(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
[(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
[(5S)-1-[2-(methoxycarbonylamino)acetyl]-5-[5-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole-6-carboxylate;propane
CID 144971120
methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 53248399
methyl N-[1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130457732
methyl N-[(2S)-1-[(2S,4R)-2-[5-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 89451493
methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-cyanopyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59610656
[(3R,5S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-[4-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 161483198
methyl N-[(2S)-3-methyl-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(oxan-4-ylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 59668840
methyl N-[(2S)-1-[6-[5-[4-[4-[2-[5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66828931
methyl N-[(2R)-1-[(6S)-6-[5-[4-[4-[2-[(6S)-5-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 91337709

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[(2E)-2-[4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-ylidene]-1,3-dihydroimidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate?
The IUPAC name of [(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[(2E)-2-[4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-ylidene]-1,3-dihydroimidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate (CID 144970990) is [(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[(2E)-2-[4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-ylidene]-1,3-dihydroimidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate.
What is the SMILES notation for [(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[(2E)-2-[4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-ylidene]-1,3-dihydroimidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate?
The canonical SMILES for [(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[(2E)-2-[4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-ylidene]-1,3-dihydroimidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate is COC(=O)N[C@H](C(=O)N1CCOC/C1=C1/NC=C(c2ccc(-c3ccc(-c4cnc(C5C[C@H](OC(=O)N6Cc7ccc8c(c7C6)OCO8)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)N1)C(C)C.
What is the InChIKey of [(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[(2E)-2-[4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-ylidene]-1,3-dihydroimidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate?
The InChIKey is UDOJFAXMLXPLIS-VIQHSLAASA-N. The full InChI is InChI=1S/C50H57N9O11/c1-27(2)41(55-48(62)65-5)46(60)58-17-18-67-25-39(58)45-52-21-37(54-45)32-13-9-30(10-14-32)29-7-11-31(12-8-29)36-20-51-44(53-36)38-19-34(23-59(38)47(61)42(28(3)4)56-49(63)66-6)70-50(64)57-22-33-15-16-40-43(35(33)24-57)69-26-68-40/h7-16,20-21,27-28,34,38,41-42,52,54H,17-19,22-26H2,1-6H3,(H,51,53)(H,55,62)(H,56,63)/b45-39+/t34-,38?,41-,42-/m0/s1.
What are the key properties of [(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[(2E)-2-[4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-ylidene]-1,3-dihydroimidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate?
[(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[(2E)-2-[4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-ylidene]-1,3-dihydroimidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate has a molecular weight of 960.06 g/mol, XLogP of 5.55, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-[5-[4-[4-[(2E)-2-[4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]morpholin-3-ylidene]-1,3-dihydroimidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-yl] 6,8-dihydro-[1,3]dioxolo[4,5-e]isoindole-7-carboxylate is sourced from PubChem (CID 144970990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).