methyl (3S,8aR)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-oxo-1,2,3,6,8,8a-hexahydroimidazo[1,2-a]pyrazine-7-carboxylate

C39H45N7O6 — CID 59611290

IUPACmethyl (3S,8aR)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-oxo-1,2,3,6,8,8a-hexahydroimidazo[1,2-a]pyrazine-7-carboxylate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CN[C@H]6CN(C(=O)OC)CC(=O)N65)C4)cc3)cc2)C1)C(C)C
InChIInChI=1S/C39H45N7O6/c1-23(2)36(43-38(49)51-3)37(48)45-15-5-6-32(45)30-16-28(18-40-30)26-11-7-24(8-12-26)25-9-13-27(14-10-25)29-17-31(41-19-29)33-20-42-34-21-44(39(50)52-4)22-35(47)46(33)34/h7-14,18-19,23,32-34,36,42H,5-6,15-17,20-22H2,1-4H3,(H,43,49)/t32-,33-,34+,36-/m0/s1
InChIKeyVLDMGGDVSATBRP-BCZBACRNSA-N
MW707.83 g/mol
LogP4.30
Rot. Bonds8

About methyl (3S,8aR)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-oxo-1,2,3,6,8,8a-hexahydroimidazo[1,2-a]pyrazine-7-carboxylate

methyl (3S,8aR)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-oxo-1,2,3,6,8,8a-hexahydroimidazo[1,2-a]pyrazine-7-carboxylate (PubChem CID 59611290) has the molecular formula C39H45N7O6 and a molecular weight of 707.83 g/mol. Its IUPAC name is methyl (3S,8aR)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-oxo-1,2,3,6,8,8a-hexahydroimidazo[1,2-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Namemethyl (3S,8aR)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-oxo-1,2,3,6,8,8a-hexahydroimidazo[1,2-a]pyrazine-7-carboxylate
PubChem CID59611290
Molecular FormulaC39H45N7O6
Molecular Weight707.83 g/mol
Exact Mass707.34
IUPAC Namemethyl (3S,8aR)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-oxo-1,2,3,6,8,8a-hexahydroimidazo[1,2-a]pyrazine-7-carboxylate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CN[C@H]6CN(C(=O)OC)CC(=O)N65)C4)cc3)cc2)C1)C(C)C
InChIInChI=1S/C39H45N7O6/c1-23(2)36(43-38(49)51-3)37(48)45-15-5-6-32(45)30-16-28(18-40-30)26-11-7-24(8-12-26)25-9-13-27(14-10-25)29-17-31(41-19-29)33-20-42-34-21-44(39(50)52-4)22-35(47)46(33)34/h7-14,18-19,23,32-34,36,42H,5-6,15-17,20-22H2,1-4H3,(H,43,49)/t32-,33-,34+,36-/m0/s1
InChIKeyVLDMGGDVSATBRP-BCZBACRNSA-N
XLogP4.30
TPSA145.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500707.83
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl (3S,8aR)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-oxo-1,2,3,6,8,8a-hexahydroimidazo[1,2-a]pyrazine-7-carboxylate with MolForge

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Related Compounds

methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(7S)-2,2-difluoro-6-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6-azaspiro[3.4]octan-7-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58313113
methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-(1-acetyl-8-oxa-1-azaspiro[4.5]decan-2-yl)-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58313122
methyl N-[1-[(2S,4E)-2-[4-[4-[4-[2-[(2S)-1-(2-acetamido-3-methylbutanoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-ethylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58432471
methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-methyl-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58432506
methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-(2-acetamido-3-methylbutanoyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-ethyl-2,5-dihydropyrrol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58432508
methyl N-[1-[(2S)-2-[4-[4-[4-[2-[(2S,4E)-4-ethylidene-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58432516
methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58475073
methyl N-[(3S,6S,9aR)-3-[4-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate
CID 58566022
tert-butyl (2R)-2-[4-[4-[4-[2-[(3S,6S,9aR)-6-(methoxycarbonylamino)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]imidazolidine-1-carboxylate
CID 58566026
methyl N-[(3S,6S,9aR)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamate
CID 58566174
methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-[(4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1-methylsulfonylimidazolidin-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59610448
tert-butyl (4S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]imidazolidine-1-carboxylate
CID 59610751

Frequently Asked Questions

What is the IUPAC name of methyl (3S,8aR)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-oxo-1,2,3,6,8,8a-hexahydroimidazo[1,2-a]pyrazine-7-carboxylate?
The IUPAC name of methyl (3S,8aR)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-oxo-1,2,3,6,8,8a-hexahydroimidazo[1,2-a]pyrazine-7-carboxylate (CID 59611290) is methyl (3S,8aR)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-oxo-1,2,3,6,8,8a-hexahydroimidazo[1,2-a]pyrazine-7-carboxylate.
What is the SMILES notation for methyl (3S,8aR)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-oxo-1,2,3,6,8,8a-hexahydroimidazo[1,2-a]pyrazine-7-carboxylate?
The canonical SMILES for methyl (3S,8aR)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-oxo-1,2,3,6,8,8a-hexahydroimidazo[1,2-a]pyrazine-7-carboxylate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CN[C@H]6CN(C(=O)OC)CC(=O)N65)C4)cc3)cc2)C1)C(C)C.
What is the InChIKey of methyl (3S,8aR)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-oxo-1,2,3,6,8,8a-hexahydroimidazo[1,2-a]pyrazine-7-carboxylate?
The InChIKey is VLDMGGDVSATBRP-BCZBACRNSA-N. The full InChI is InChI=1S/C39H45N7O6/c1-23(2)36(43-38(49)51-3)37(48)45-15-5-6-32(45)30-16-28(18-40-30)26-11-7-24(8-12-26)25-9-13-27(14-10-25)29-17-31(41-19-29)33-20-42-34-21-44(39(50)52-4)22-35(47)46(33)34/h7-14,18-19,23,32-34,36,42H,5-6,15-17,20-22H2,1-4H3,(H,43,49)/t32-,33-,34+,36-/m0/s1.
What are the key properties of methyl (3S,8aR)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-oxo-1,2,3,6,8,8a-hexahydroimidazo[1,2-a]pyrazine-7-carboxylate?
methyl (3S,8aR)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-oxo-1,2,3,6,8,8a-hexahydroimidazo[1,2-a]pyrazine-7-carboxylate has a molecular weight of 707.83 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,8aR)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-5-oxo-1,2,3,6,8,8a-hexahydroimidazo[1,2-a]pyrazine-7-carboxylate is sourced from PubChem (CID 59611290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).