methyl (2S,4R)-1-[(2S)-3-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-5-yl]-2-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylamino]propanoyl]-4-methylpiperidine-2-carboxylate

C38H53F3N6O10S — CID 91870146

About methyl (2S,4R)-1-[(2S)-3-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-5-yl]-2-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylamino]propanoyl]-4-methylpiperidine-2-carboxylate

methyl (2S,4R)-1-[(2S)-3-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-5-yl]-2-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylamino]propanoyl]-4-methylpiperidine-2-carboxylate (PubChem CID 91870146) has the molecular formula C38H53F3N6O10S and a molecular weight of 842.93 g/mol. Its IUPAC name is methyl (2S,4R)-1-[(2S)-3-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-5-yl]-2-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylamino]propanoyl]-4-methylpiperidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,4R)-1-[(2S)-3-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-5-yl]-2-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylamino]propanoyl]-4-methylpiperidine-2-carboxylate
• PubChem CID: 91870146
• Molecular Formula: C38H53F3N6O10S
• Molecular Weight: 842.93 g/mol
• Exact Mass: 842.35
• IUPAC Name: methyl (2S,4R)-1-[(2S)-3-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-5-yl]-2-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylamino]propanoyl]-4-methylpiperidine-2-carboxylate
• SMILES: COC(=O)[C@@H]1C[C@H](C)CCN1C(=O)[C@H](CC1=CCCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C1)NS(=O)(=O)c1ccc2c(c1)CN(C(=O)C(F)(F)F)CC2
• InChI: InChI=1S/C38H53F3N6O10S/c1-23-13-17-47(29(18-23)31(49)55-8)30(48)28(44-58(53,54)27-12-11-25-14-16-45(22-26(25)20-27)32(50)38(39,40)41)19-24-10-9-15-46(21-24)33(42-34(51)56-36(2,3)4)43-35(52)57-37(5,6)7/h10-12,20,23,28-29,44H,9,13-19,21-22H2,1-8H3,(H,42,43,51,52)/t23-,28+,29+/m1/s1
• InChIKey: AKZZHWNLRWFMHQ-MGONOCMRSA-N
• XLogP: 4.42
• TPSA: 193.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	842.93
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[(2S)-3-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-5-yl]-2-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylamino]propanoyl]-4-methylpiperidine-2-carboxylate?

The IUPAC name of methyl (2S,4R)-1-[(2S)-3-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-5-yl]-2-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylamino]propanoyl]-4-methylpiperidine-2-carboxylate (CID 91870146) is methyl (2S,4R)-1-[(2S)-3-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-5-yl]-2-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylamino]propanoyl]-4-methylpiperidine-2-carboxylate.

What is the SMILES notation for methyl (2S,4R)-1-[(2S)-3-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-5-yl]-2-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylamino]propanoyl]-4-methylpiperidine-2-carboxylate?

The canonical SMILES for methyl (2S,4R)-1-[(2S)-3-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-5-yl]-2-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylamino]propanoyl]-4-methylpiperidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](C)CCN1C(=O)[C@H](CC1=CCCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C1)NS(=O)(=O)c1ccc2c(c1)CN(C(=O)C(F)(F)F)CC2.

What is the InChIKey of methyl (2S,4R)-1-[(2S)-3-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-5-yl]-2-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylamino]propanoyl]-4-methylpiperidine-2-carboxylate?

The InChIKey is AKZZHWNLRWFMHQ-MGONOCMRSA-N. The full InChI is InChI=1S/C38H53F3N6O10S/c1-23-13-17-47(29(18-23)31(49)55-8)30(48)28(44-58(53,54)27-12-11-25-14-16-45(22-26(25)20-27)32(50)38(39,40)41)19-24-10-9-15-46(21-24)33(42-34(51)56-36(2,3)4)43-35(52)57-37(5,6)7/h10-12,20,23,28-29,44H,9,13-19,21-22H2,1-8H3,(H,42,43,51,52)/t23-,28+,29+/m1/s1.

What are the key properties of methyl (2S,4R)-1-[(2S)-3-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-5-yl]-2-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylamino]propanoyl]-4-methylpiperidine-2-carboxylate?

methyl (2S,4R)-1-[(2S)-3-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-5-yl]-2-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylamino]propanoyl]-4-methylpiperidine-2-carboxylate has a molecular weight of 842.93 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4R)-1-[(2S)-3-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,6-dihydro-2H-pyridin-5-yl]-2-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonylamino]propanoyl]-4-methylpiperidine-2-carboxylate is sourced from PubChem (CID 91870146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).