[4-[[C-[4-[[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylsulfonylamino]methyl]piperidin-1-yl]-N-[4-(2-methylpropanoyloxy)butanoyl]carbonimidoyl]amino]-4-oxobutyl] 2-methylpropanoate

C38H58N6O10S — CID 67747737

About [4-[[C-[4-[[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylsulfonylamino]methyl]piperidin-1-yl]-N-[4-(2-methylpropanoyloxy)butanoyl]carbonimidoyl]amino]-4-oxobutyl] 2-methylpropanoate

[4-[[C-[4-[[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylsulfonylamino]methyl]piperidin-1-yl]-N-[4-(2-methylpropanoyloxy)butanoyl]carbonimidoyl]amino]-4-oxobutyl] 2-methylpropanoate (PubChem CID 67747737) has the molecular formula C38H58N6O10S and a molecular weight of 790.98 g/mol. Its IUPAC name is [4-[[C-[4-[[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylsulfonylamino]methyl]piperidin-1-yl]-N-[4-(2-methylpropanoyloxy)butanoyl]carbonimidoyl]amino]-4-oxobutyl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [4-[[C-[4-[[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylsulfonylamino]methyl]piperidin-1-yl]-N-[4-(2-methylpropanoyloxy)butanoyl]carbonimidoyl]amino]-4-oxobutyl] 2-methylpropanoate
• PubChem CID: 67747737
• Molecular Formula: C38H58N6O10S
• Molecular Weight: 790.98 g/mol
• Exact Mass: 790.39
• IUPAC Name: [4-[[C-[4-[[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylsulfonylamino]methyl]piperidin-1-yl]-N-[4-(2-methylpropanoyloxy)butanoyl]carbonimidoyl]amino]-4-oxobutyl] 2-methylpropanoate
• SMILES: CC(C)C(=O)OCCCC(=O)/N=C(\NC(=O)CCCOC(=O)C(C)C)N1CCC(CN([C@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(N)=O)S(C)(=O)=O)CC1
• InChI: InChI=1S/C38H58N6O10S/c1-26(2)36(49)53-22-10-15-32(45)40-38(41-33(46)16-11-23-54-37(50)27(3)4)42-20-17-29(18-21-42)25-44(55(5,51)52)31(24-28-12-7-6-8-13-28)35(48)43-19-9-14-30(43)34(39)47/h6-8,12-13,26-27,29-31H,9-11,14-25H2,1-5H3,(H2,39,47)(H,40,41,45,46)/t30-,31+/m0/s1
• InChIKey: IEMIMKUZBUJCRO-IOWSJCHKSA-N
• XLogP: 2.01
• TPSA: 215.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	790.98
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[C-[4-[[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylsulfonylamino]methyl]piperidin-1-yl]-N-[4-(2-methylpropanoyloxy)butanoyl]carbonimidoyl]amino]-4-oxobutyl] 2-methylpropanoate?

The IUPAC name of [4-[[C-[4-[[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylsulfonylamino]methyl]piperidin-1-yl]-N-[4-(2-methylpropanoyloxy)butanoyl]carbonimidoyl]amino]-4-oxobutyl] 2-methylpropanoate (CID 67747737) is [4-[[C-[4-[[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylsulfonylamino]methyl]piperidin-1-yl]-N-[4-(2-methylpropanoyloxy)butanoyl]carbonimidoyl]amino]-4-oxobutyl] 2-methylpropanoate.

What is the SMILES notation for [4-[[C-[4-[[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylsulfonylamino]methyl]piperidin-1-yl]-N-[4-(2-methylpropanoyloxy)butanoyl]carbonimidoyl]amino]-4-oxobutyl] 2-methylpropanoate?

The canonical SMILES for [4-[[C-[4-[[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylsulfonylamino]methyl]piperidin-1-yl]-N-[4-(2-methylpropanoyloxy)butanoyl]carbonimidoyl]amino]-4-oxobutyl] 2-methylpropanoate is CC(C)C(=O)OCCCC(=O)/N=C(\NC(=O)CCCOC(=O)C(C)C)N1CCC(CN([C@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(N)=O)S(C)(=O)=O)CC1.

What is the InChIKey of [4-[[C-[4-[[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylsulfonylamino]methyl]piperidin-1-yl]-N-[4-(2-methylpropanoyloxy)butanoyl]carbonimidoyl]amino]-4-oxobutyl] 2-methylpropanoate?

The InChIKey is IEMIMKUZBUJCRO-IOWSJCHKSA-N. The full InChI is InChI=1S/C38H58N6O10S/c1-26(2)36(49)53-22-10-15-32(45)40-38(41-33(46)16-11-23-54-37(50)27(3)4)42-20-17-29(18-21-42)25-44(55(5,51)52)31(24-28-12-7-6-8-13-28)35(48)43-19-9-14-30(43)34(39)47/h6-8,12-13,26-27,29-31H,9-11,14-25H2,1-5H3,(H2,39,47)(H,40,41,45,46)/t30-,31+/m0/s1.

What are the key properties of [4-[[C-[4-[[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylsulfonylamino]methyl]piperidin-1-yl]-N-[4-(2-methylpropanoyloxy)butanoyl]carbonimidoyl]amino]-4-oxobutyl] 2-methylpropanoate?

[4-[[C-[4-[[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylsulfonylamino]methyl]piperidin-1-yl]-N-[4-(2-methylpropanoyloxy)butanoyl]carbonimidoyl]amino]-4-oxobutyl] 2-methylpropanoate has a molecular weight of 790.98 g/mol, XLogP of 2.01, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[C-[4-[[[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-methylsulfonylamino]methyl]piperidin-1-yl]-N-[4-(2-methylpropanoyloxy)butanoyl]carbonimidoyl]amino]-4-oxobutyl] 2-methylpropanoate is sourced from PubChem (CID 67747737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).