methyl 3-[(2S,3R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-(isoquinolin-3-ylcarbamoyloxymethyl)thiiran-2-yl]propanoate

C26H26ClFN4O5S — CID 163787167

About methyl 3-[(2S,3R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-(isoquinolin-3-ylcarbamoyloxymethyl)thiiran-2-yl]propanoate

methyl 3-[(2S,3R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-(isoquinolin-3-ylcarbamoyloxymethyl)thiiran-2-yl]propanoate (PubChem CID 163787167) has the molecular formula C26H26ClFN4O5S and a molecular weight of 561.04 g/mol. Its IUPAC name is methyl 3-[(2S,3R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-(isoquinolin-3-ylcarbamoyloxymethyl)thiiran-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(2S,3R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-(isoquinolin-3-ylcarbamoyloxymethyl)thiiran-2-yl]propanoate
• PubChem CID: 163787167
• Molecular Formula: C26H26ClFN4O5S
• Molecular Weight: 561.04 g/mol
• Exact Mass: 560.13
• IUPAC Name: methyl 3-[(2S,3R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-(isoquinolin-3-ylcarbamoyloxymethyl)thiiran-2-yl]propanoate
• SMILES: COC(=O)CC[C@]1(N(C)C(=O)NCc2cccc(F)c2Cl)S[C@@H]1COC(=O)Nc1cc2ccccc2cn1
• InChI: InChI=1S/C26H26ClFN4O5S/c1-32(24(34)30-14-18-8-5-9-19(28)23(18)27)26(11-10-22(33)36-2)20(38-26)15-37-25(35)31-21-12-16-6-3-4-7-17(16)13-29-21/h3-9,12-13,20H,10-11,14-15H2,1-2H3,(H,30,34)(H,29,31,35)/t20-,26+/m1/s1
• InChIKey: MTNPXGVGXBUOSN-IBVKSMDESA-N
• XLogP: 5.18
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.04
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S,3R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-(isoquinolin-3-ylcarbamoyloxymethyl)thiiran-2-yl]propanoate?

The IUPAC name of methyl 3-[(2S,3R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-(isoquinolin-3-ylcarbamoyloxymethyl)thiiran-2-yl]propanoate (CID 163787167) is methyl 3-[(2S,3R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-(isoquinolin-3-ylcarbamoyloxymethyl)thiiran-2-yl]propanoate.

What is the SMILES notation for methyl 3-[(2S,3R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-(isoquinolin-3-ylcarbamoyloxymethyl)thiiran-2-yl]propanoate?

The canonical SMILES for methyl 3-[(2S,3R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-(isoquinolin-3-ylcarbamoyloxymethyl)thiiran-2-yl]propanoate is COC(=O)CC[C@]1(N(C)C(=O)NCc2cccc(F)c2Cl)S[C@@H]1COC(=O)Nc1cc2ccccc2cn1.

What is the InChIKey of methyl 3-[(2S,3R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-(isoquinolin-3-ylcarbamoyloxymethyl)thiiran-2-yl]propanoate?

The InChIKey is MTNPXGVGXBUOSN-IBVKSMDESA-N. The full InChI is InChI=1S/C26H26ClFN4O5S/c1-32(24(34)30-14-18-8-5-9-19(28)23(18)27)26(11-10-22(33)36-2)20(38-26)15-37-25(35)31-21-12-16-6-3-4-7-17(16)13-29-21/h3-9,12-13,20H,10-11,14-15H2,1-2H3,(H,30,34)(H,29,31,35)/t20-,26+/m1/s1.

What are the key properties of methyl 3-[(2S,3R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-(isoquinolin-3-ylcarbamoyloxymethyl)thiiran-2-yl]propanoate?

methyl 3-[(2S,3R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-(isoquinolin-3-ylcarbamoyloxymethyl)thiiran-2-yl]propanoate has a molecular weight of 561.04 g/mol, XLogP of 5.18, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(2S,3R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-(isoquinolin-3-ylcarbamoyloxymethyl)thiiran-2-yl]propanoate is sourced from PubChem (CID 163787167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).