3-[(2S,5aS,8aR)-1-methyl-6-[(1-methylbenzimidazol-2-yl)methyl]-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(thiophen-2-ylmethyl)propanamide

C25H32N6O2S — CID 45361027

About 3-[(2S,5aS,8aR)-1-methyl-6-[(1-methylbenzimidazol-2-yl)methyl]-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(thiophen-2-ylmethyl)propanamide

3-[(2S,5aS,8aR)-1-methyl-6-[(1-methylbenzimidazol-2-yl)methyl]-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 45361027) has the molecular formula C25H32N6O2S and a molecular weight of 480.64 g/mol. Its IUPAC name is 3-[(2S,5aS,8aR)-1-methyl-6-[(1-methylbenzimidazol-2-yl)methyl]-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 3-[(2S,5aS,8aR)-1-methyl-6-[(1-methylbenzimidazol-2-yl)methyl]-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(thiophen-2-ylmethyl)propanamide
• PubChem CID: 45361027
• Molecular Formula: C25H32N6O2S
• Molecular Weight: 480.64 g/mol
• Exact Mass: 480.23
• IUPAC Name: 3-[(2S,5aS,8aR)-1-methyl-6-[(1-methylbenzimidazol-2-yl)methyl]-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(thiophen-2-ylmethyl)propanamide
• SMILES: CN1[C@@H](CCC(=O)NCc2cccs2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1nc2ccccc2n1C
• InChI: InChI=1S/C25H32N6O2S/c1-29-17(9-10-23(32)26-15-18-6-5-13-34-18)14-27-25(33)24-21(29)11-12-31(24)16-22-28-19-7-3-4-8-20(19)30(22)2/h3-8,13,17,21,24H,9-12,14-16H2,1-2H3,(H,26,32)(H,27,33)/t17-,21+,24-/m0/s1
• InChIKey: OKDOQYQDGOKGQR-UQJUWTFNSA-N
• XLogP: 2.10
• TPSA: 82.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.64
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5aS,8aR)-1-methyl-6-[(1-methylbenzimidazol-2-yl)methyl]-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(thiophen-2-ylmethyl)propanamide?

The IUPAC name of 3-[(2S,5aS,8aR)-1-methyl-6-[(1-methylbenzimidazol-2-yl)methyl]-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(thiophen-2-ylmethyl)propanamide (CID 45361027) is 3-[(2S,5aS,8aR)-1-methyl-6-[(1-methylbenzimidazol-2-yl)methyl]-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(thiophen-2-ylmethyl)propanamide.

What is the SMILES notation for 3-[(2S,5aS,8aR)-1-methyl-6-[(1-methylbenzimidazol-2-yl)methyl]-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(thiophen-2-ylmethyl)propanamide?

The canonical SMILES for 3-[(2S,5aS,8aR)-1-methyl-6-[(1-methylbenzimidazol-2-yl)methyl]-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(thiophen-2-ylmethyl)propanamide is CN1[C@@H](CCC(=O)NCc2cccs2)CNC(=O)[C@@H]2[C@H]1CCN2Cc1nc2ccccc2n1C.

What is the InChIKey of 3-[(2S,5aS,8aR)-1-methyl-6-[(1-methylbenzimidazol-2-yl)methyl]-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(thiophen-2-ylmethyl)propanamide?

The InChIKey is OKDOQYQDGOKGQR-UQJUWTFNSA-N. The full InChI is InChI=1S/C25H32N6O2S/c1-29-17(9-10-23(32)26-15-18-6-5-13-34-18)14-27-25(33)24-21(29)11-12-31(24)16-22-28-19-7-3-4-8-20(19)30(22)2/h3-8,13,17,21,24H,9-12,14-16H2,1-2H3,(H,26,32)(H,27,33)/t17-,21+,24-/m0/s1.

What are the key properties of 3-[(2S,5aS,8aR)-1-methyl-6-[(1-methylbenzimidazol-2-yl)methyl]-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(thiophen-2-ylmethyl)propanamide?

3-[(2S,5aS,8aR)-1-methyl-6-[(1-methylbenzimidazol-2-yl)methyl]-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 480.64 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,5aS,8aR)-1-methyl-6-[(1-methylbenzimidazol-2-yl)methyl]-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 45361027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).