[2-[2-[[4-[(2-carbamoyl-3-ethyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazol-5-yl)methyl]benzoyl]-methylamino]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate

C39H47N7O4 — CID 145281994

About [2-[2-[[4-[(2-carbamoyl-3-ethyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazol-5-yl)methyl]benzoyl]-methylamino]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate

[2-[2-[[4-[(2-carbamoyl-3-ethyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazol-5-yl)methyl]benzoyl]-methylamino]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate (PubChem CID 145281994) has the molecular formula C39H47N7O4 and a molecular weight of 677.85 g/mol. Its IUPAC name is [2-[2-[[4-[(2-carbamoyl-3-ethyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazol-5-yl)methyl]benzoyl]-methylamino]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

• Compound Name: [2-[2-[[4-[(2-carbamoyl-3-ethyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazol-5-yl)methyl]benzoyl]-methylamino]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate
• PubChem CID: 145281994
• Molecular Formula: C39H47N7O4
• Molecular Weight: 677.85 g/mol
• Exact Mass: 677.37
• IUPAC Name: [2-[2-[[4-[(2-carbamoyl-3-ethyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazol-5-yl)methyl]benzoyl]-methylamino]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate
• SMILES: CCN1C(C(N)=O)=NC2CN(Cc3ccc(C(=O)N(C)CCN4CC5CC(OC(=O)Nc6ccccc6-c6ccccc6)CC5C4)cc3)CC21
• InChI: InChI=1S/C39H47N7O4/c1-3-46-35-25-45(24-34(35)41-37(46)36(40)47)21-26-13-15-28(16-14-26)38(48)43(2)17-18-44-22-29-19-31(20-30(29)23-44)50-39(49)42-33-12-8-7-11-32(33)27-9-5-4-6-10-27/h4-16,29-31,34-35H,3,17-25H2,1-2H3,(H2,40,47)(H,42,49)
• InChIKey: BXLGAJWXUFFUEL-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 123.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.85
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[2-[[4-[(2-carbamoyl-3-ethyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazol-5-yl)methyl]benzoyl]-methylamino]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate?

The IUPAC name of [2-[2-[[4-[(2-carbamoyl-3-ethyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazol-5-yl)methyl]benzoyl]-methylamino]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate (CID 145281994) is [2-[2-[[4-[(2-carbamoyl-3-ethyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazol-5-yl)methyl]benzoyl]-methylamino]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate.

What is the SMILES notation for [2-[2-[[4-[(2-carbamoyl-3-ethyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazol-5-yl)methyl]benzoyl]-methylamino]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate?

The canonical SMILES for [2-[2-[[4-[(2-carbamoyl-3-ethyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazol-5-yl)methyl]benzoyl]-methylamino]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate is CCN1C(C(N)=O)=NC2CN(Cc3ccc(C(=O)N(C)CCN4CC5CC(OC(=O)Nc6ccccc6-c6ccccc6)CC5C4)cc3)CC21.

What is the InChIKey of [2-[2-[[4-[(2-carbamoyl-3-ethyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazol-5-yl)methyl]benzoyl]-methylamino]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate?

The InChIKey is BXLGAJWXUFFUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47N7O4/c1-3-46-35-25-45(24-34(35)41-37(46)36(40)47)21-26-13-15-28(16-14-26)38(48)43(2)17-18-44-22-29-19-31(20-30(29)23-44)50-39(49)42-33-12-8-7-11-32(33)27-9-5-4-6-10-27/h4-16,29-31,34-35H,3,17-25H2,1-2H3,(H2,40,47)(H,42,49).

What are the key properties of [2-[2-[[4-[(2-carbamoyl-3-ethyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazol-5-yl)methyl]benzoyl]-methylamino]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate?

[2-[2-[[4-[(2-carbamoyl-3-ethyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazol-5-yl)methyl]benzoyl]-methylamino]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 677.85 g/mol, XLogP of 4.16, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[[4-[(2-carbamoyl-3-ethyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d]imidazol-5-yl)methyl]benzoyl]-methylamino]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 145281994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).