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

C40H46N6O6 — CID 147219514

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

methyl (6S,8aS)-6-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate (PubChem CID 147219514) has the molecular formula C40H46N6O6 and a molecular weight of 706.84 g/mol. Its IUPAC name is methyl (6S,8aS)-6-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (6S,8aS)-6-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate
• PubChem CID: 147219514
• Molecular Formula: C40H46N6O6
• Molecular Weight: 706.84 g/mol
• Exact Mass: 706.35
• IUPAC Name: methyl (6S,8aS)-6-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CC[C@H]6CN(C(=O)OC)CC(=O)N65)C4)cc3)cc2)C1)C(C)C
• InChI: InChI=1S/C40H46N6O6/c1-24(2)37(43-39(49)51-3)38(48)45-17-5-6-34(45)32-18-29(20-41-32)27-11-7-25(8-12-27)26-9-13-28(14-10-26)30-19-33(42-21-30)35-16-15-31-22-44(40(50)52-4)23-36(47)46(31)35/h7-14,20-21,24,31,34-35,37H,5-6,15-19,22-23H2,1-4H3,(H,43,49)/t31-,34-,35-,37-/m0/s1
• InChIKey: CGUCDFXPLOOLLB-ZJPUNSCJSA-N
• XLogP: 5.54
• TPSA: 133.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.84
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (6S,8aS)-6-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate?

The IUPAC name of methyl (6S,8aS)-6-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate (CID 147219514) is methyl (6S,8aS)-6-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate.

What is the SMILES notation for methyl (6S,8aS)-6-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate?

The canonical SMILES for methyl (6S,8aS)-6-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CC[C@H]6CN(C(=O)OC)CC(=O)N65)C4)cc3)cc2)C1)C(C)C.

What is the InChIKey of methyl (6S,8aS)-6-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate?

The InChIKey is CGUCDFXPLOOLLB-ZJPUNSCJSA-N. The full InChI is InChI=1S/C40H46N6O6/c1-24(2)37(43-39(49)51-3)38(48)45-17-5-6-34(45)32-18-29(20-41-32)27-11-7-25(8-12-27)26-9-13-28(14-10-26)30-19-33(42-21-30)35-16-15-31-22-44(40(50)52-4)23-36(47)46(31)35/h7-14,20-21,24,31,34-35,37H,5-6,15-19,22-23H2,1-4H3,(H,43,49)/t31-,34-,35-,37-/m0/s1.

What are the key properties of methyl (6S,8aS)-6-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate?

methyl (6S,8aS)-6-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate has a molecular weight of 706.84 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6S,8aS)-6-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate is sourced from PubChem (CID 147219514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).