2-[2-cyclohexyl-2-[2-(diaminomethylideneamino)propanoylamino]acetyl]-N-(3,4-dihydro-2H-chromen-4-yl)-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide

C31H47N7O5 — CID 123443696

About 2-[2-cyclohexyl-2-[2-(diaminomethylideneamino)propanoylamino]acetyl]-N-(3,4-dihydro-2H-chromen-4-yl)-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide

2-[2-cyclohexyl-2-[2-(diaminomethylideneamino)propanoylamino]acetyl]-N-(3,4-dihydro-2H-chromen-4-yl)-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide (PubChem CID 123443696) has the molecular formula C31H47N7O5 and a molecular weight of 597.76 g/mol. Its IUPAC name is 2-[2-cyclohexyl-2-[2-(diaminomethylideneamino)propanoylamino]acetyl]-N-(3,4-dihydro-2H-chromen-4-yl)-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[2-cyclohexyl-2-[2-(diaminomethylideneamino)propanoylamino]acetyl]-N-(3,4-dihydro-2H-chromen-4-yl)-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide
• PubChem CID: 123443696
• Molecular Formula: C31H47N7O5
• Molecular Weight: 597.76 g/mol
• Exact Mass: 597.36
• IUPAC Name: 2-[2-cyclohexyl-2-[2-(diaminomethylideneamino)propanoylamino]acetyl]-N-(3,4-dihydro-2H-chromen-4-yl)-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide
• SMILES: CCOC1CC2CN(C(=O)C(NC(=O)C(C)N=C(N)N)C3CCCCC3)C(C(=O)NC3CCOc4ccccc43)CN2C1
• InChI: InChI=1S/C31H47N7O5/c1-3-42-22-15-21-16-38(30(41)27(20-9-5-4-6-10-20)36-28(39)19(2)34-31(32)33)25(18-37(21)17-22)29(40)35-24-13-14-43-26-12-8-7-11-23(24)26/h7-8,11-12,19-22,24-25,27H,3-6,9-10,13-18H2,1-2H3,(H,35,40)(H,36,39)(H4,32,33,34)
• InChIKey: CITHCWDCDWWMFI-UHFFFAOYSA-N
• XLogP: 1.04
• TPSA: 164.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.76
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyclohexyl-2-[2-(diaminomethylideneamino)propanoylamino]acetyl]-N-(3,4-dihydro-2H-chromen-4-yl)-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide?

The IUPAC name of 2-[2-cyclohexyl-2-[2-(diaminomethylideneamino)propanoylamino]acetyl]-N-(3,4-dihydro-2H-chromen-4-yl)-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide (CID 123443696) is 2-[2-cyclohexyl-2-[2-(diaminomethylideneamino)propanoylamino]acetyl]-N-(3,4-dihydro-2H-chromen-4-yl)-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide.

What is the SMILES notation for 2-[2-cyclohexyl-2-[2-(diaminomethylideneamino)propanoylamino]acetyl]-N-(3,4-dihydro-2H-chromen-4-yl)-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide?

The canonical SMILES for 2-[2-cyclohexyl-2-[2-(diaminomethylideneamino)propanoylamino]acetyl]-N-(3,4-dihydro-2H-chromen-4-yl)-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide is CCOC1CC2CN(C(=O)C(NC(=O)C(C)N=C(N)N)C3CCCCC3)C(C(=O)NC3CCOc4ccccc43)CN2C1.

What is the InChIKey of 2-[2-cyclohexyl-2-[2-(diaminomethylideneamino)propanoylamino]acetyl]-N-(3,4-dihydro-2H-chromen-4-yl)-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide?

The InChIKey is CITHCWDCDWWMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N7O5/c1-3-42-22-15-21-16-38(30(41)27(20-9-5-4-6-10-20)36-28(39)19(2)34-31(32)33)25(18-37(21)17-22)29(40)35-24-13-14-43-26-12-8-7-11-23(24)26/h7-8,11-12,19-22,24-25,27H,3-6,9-10,13-18H2,1-2H3,(H,35,40)(H,36,39)(H4,32,33,34).

What are the key properties of 2-[2-cyclohexyl-2-[2-(diaminomethylideneamino)propanoylamino]acetyl]-N-(3,4-dihydro-2H-chromen-4-yl)-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide?

2-[2-cyclohexyl-2-[2-(diaminomethylideneamino)propanoylamino]acetyl]-N-(3,4-dihydro-2H-chromen-4-yl)-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide has a molecular weight of 597.76 g/mol, XLogP of 1.04, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-cyclohexyl-2-[2-(diaminomethylideneamino)propanoylamino]acetyl]-N-(3,4-dihydro-2H-chromen-4-yl)-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide is sourced from PubChem (CID 123443696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).