methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(3S,6S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C41H46N8O5 — CID 127052831

IUPACmethyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(3S,6S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@@H]6CC[C@H]7C(=O)N[C@@H](C(C)C)C(=O)N76)[nH]5)cc4)ccc32)[nH]1)C(C)C
InChIInChI=1S/C41H46N8O5/c1-21(2)33(47-41(53)54-5)39(51)48-18-6-7-30(48)37-43-28-15-13-26-19-25(12-14-27(26)35(28)45-37)23-8-10-24(11-9-23)29-20-42-36(44-29)31-16-17-32-38(50)46-34(22(3)4)40(52)49(31)32/h8-15,19-22,30-34H,6-7,16-18H2,1-5H3,(H,42,44)(H,43,45)(H,46,50)(H,47,53)/t30-,31-,32-,33-,34-/m0/s1
InChIKeyNLVCCEMTGWHLOA-LJADHVKFSA-N
MW730.87 g/mol
LogP6.00
Rot. Bonds8

About methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(3S,6S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(3S,6S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 127052831) has the molecular formula C41H46N8O5 and a molecular weight of 730.87 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(3S,6S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(3S,6S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID127052831
Molecular FormulaC41H46N8O5
Molecular Weight730.87 g/mol
Exact Mass730.36
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(3S,6S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@@H]6CC[C@H]7C(=O)N[C@@H](C(C)C)C(=O)N76)[nH]5)cc4)ccc32)[nH]1)C(C)C
InChIInChI=1S/C41H46N8O5/c1-21(2)33(47-41(53)54-5)39(51)48-18-6-7-30(48)37-43-28-15-13-26-19-25(12-14-27(26)35(28)45-37)23-8-10-24(11-9-23)29-20-42-36(44-29)31-16-17-32-38(50)46-34(22(3)4)40(52)49(31)32/h8-15,19-22,30-34H,6-7,16-18H2,1-5H3,(H,42,44)(H,43,45)(H,46,50)(H,47,53)/t30-,31-,32-,33-,34-/m0/s1
InChIKeyNLVCCEMTGWHLOA-LJADHVKFSA-N
XLogP6.00
TPSA165.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.87
LogP ≤ 56.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(3S,6S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(3S,6S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(3S,6S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 127052831) is methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(3S,6S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(3S,6S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(3S,6S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@@H]6CC[C@H]7C(=O)N[C@@H](C(C)C)C(=O)N76)[nH]5)cc4)ccc32)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(3S,6S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is NLVCCEMTGWHLOA-LJADHVKFSA-N. The full InChI is InChI=1S/C41H46N8O5/c1-21(2)33(47-41(53)54-5)39(51)48-18-6-7-30(48)37-43-28-15-13-26-19-25(12-14-27(26)35(28)45-37)23-8-10-24(11-9-23)29-20-42-36(44-29)31-16-17-32-38(50)46-34(22(3)4)40(52)49(31)32/h8-15,19-22,30-34H,6-7,16-18H2,1-5H3,(H,42,44)(H,43,45)(H,46,50)(H,47,53)/t30-,31-,32-,33-,34-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(3S,6S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(3S,6S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 730.87 g/mol, XLogP of 6.00, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[7-[4-[2-[(3S,6S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-yl]-1H-imidazol-5-yl]phenyl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 127052831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).