[N-[(2S)-1-[[(1S)-2-[(3S,7R,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-tert-butyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid

C41H63N7O9 — CID 66972728

About [N-[(2S)-1-[[(1S)-2-[(3S,7R,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-tert-butyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid

[N-[(2S)-1-[[(1S)-2-[(3S,7R,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-tert-butyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid (PubChem CID 66972728) has the molecular formula C41H63N7O9 and a molecular weight of 798.00 g/mol. Its IUPAC name is [N-[(2S)-1-[[(1S)-2-[(3S,7R,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-tert-butyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid.

Molecular Properties

• Compound Name: [N-[(2S)-1-[[(1S)-2-[(3S,7R,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-tert-butyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
• PubChem CID: 66972728
• Molecular Formula: C41H63N7O9
• Molecular Weight: 798.00 g/mol
• Exact Mass: 797.47
• IUPAC Name: [N-[(2S)-1-[[(1S)-2-[(3S,7R,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-tert-butyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
• SMILES: CCO[C@@H]1C[C@@H]2CN(C(=O)[C@@H](NC(=O)[C@H](C)N(C(=NC(=O)OC(C)(C)C)NC(=O)O)C(C)(C)C)C3CCCCC3)[C@H](C(=O)N[C@@H]3CCOc4ccccc43)CN2C1
• InChI: InChI=1S/C41H63N7O9/c1-9-55-28-21-27-22-47(31(24-46(27)23-28)35(50)42-30-19-20-56-32-18-14-13-17-29(30)32)36(51)33(26-15-11-10-12-16-26)43-34(49)25(2)48(40(3,4)5)37(44-38(52)53)45-39(54)57-41(6,7)8/h13-14,17-18,25-28,30-31,33H,9-12,15-16,19-24H2,1-8H3,(H,42,50)(H,43,49)(H,52,53)(H,44,45,54)/t25-,27+,28+,30+,31-,33-/m0/s1
• InChIKey: QZMUQSWLQZMGFD-YXTJQFIPSA-N
• XLogP: 4.43
• TPSA: 191.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	798.00
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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 [N-[(2S)-1-[[(1S)-2-[(3S,7R,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-tert-butyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid?

The IUPAC name of [N-[(2S)-1-[[(1S)-2-[(3S,7R,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-tert-butyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid (CID 66972728) is [N-[(2S)-1-[[(1S)-2-[(3S,7R,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-tert-butyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid.

What is the SMILES notation for [N-[(2S)-1-[[(1S)-2-[(3S,7R,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-tert-butyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid?

The canonical SMILES for [N-[(2S)-1-[[(1S)-2-[(3S,7R,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-tert-butyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid is CCO[C@@H]1C[C@@H]2CN(C(=O)[C@@H](NC(=O)[C@H](C)N(C(=NC(=O)OC(C)(C)C)NC(=O)O)C(C)(C)C)C3CCCCC3)[C@H](C(=O)N[C@@H]3CCOc4ccccc43)CN2C1.

What is the InChIKey of [N-[(2S)-1-[[(1S)-2-[(3S,7R,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-tert-butyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid?

The InChIKey is QZMUQSWLQZMGFD-YXTJQFIPSA-N. The full InChI is InChI=1S/C41H63N7O9/c1-9-55-28-21-27-22-47(31(24-46(27)23-28)35(50)42-30-19-20-56-32-18-14-13-17-29(30)32)36(51)33(26-15-11-10-12-16-26)43-34(49)25(2)48(40(3,4)5)37(44-38(52)53)45-39(54)57-41(6,7)8/h13-14,17-18,25-28,30-31,33H,9-12,15-16,19-24H2,1-8H3,(H,42,50)(H,43,49)(H,52,53)(H,44,45,54)/t25-,27+,28+,30+,31-,33-/m0/s1.

What are the key properties of [N-[(2S)-1-[[(1S)-2-[(3S,7R,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-tert-butyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid?

[N-[(2S)-1-[[(1S)-2-[(3S,7R,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-tert-butyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid has a molecular weight of 798.00 g/mol, XLogP of 4.43, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [N-[(2S)-1-[[(1S)-2-[(3S,7R,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-tert-butyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid is sourced from PubChem (CID 66972728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).