methyl (2R)-3-[[3-[2-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenyl]propanoylamino]carbamoyl]oxirane-2-carboxylate

C27H27N3O6S — CID 176708679

About methyl (2R)-3-[[3-[2-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenyl]propanoylamino]carbamoyl]oxirane-2-carboxylate

methyl (2R)-3-[[3-[2-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenyl]propanoylamino]carbamoyl]oxirane-2-carboxylate (PubChem CID 176708679) has the molecular formula C27H27N3O6S and a molecular weight of 521.60 g/mol. Its IUPAC name is methyl (2R)-3-[[3-[2-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenyl]propanoylamino]carbamoyl]oxirane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2R)-3-[[3-[2-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenyl]propanoylamino]carbamoyl]oxirane-2-carboxylate
• PubChem CID: 176708679
• Molecular Formula: C27H27N3O6S
• Molecular Weight: 521.60 g/mol
• Exact Mass: 521.16
• IUPAC Name: methyl (2R)-3-[[3-[2-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenyl]propanoylamino]carbamoyl]oxirane-2-carboxylate
• SMILES: COC(=O)[C@@H]1OC1C(=O)NNC(=O)CCc1ccccc1C(=O)N[C@H](C)c1cccc(-c2cccs2)c1
• InChI: InChI=1S/C27H27N3O6S/c1-16(18-8-5-9-19(15-18)21-11-6-14-37-21)28-25(32)20-10-4-3-7-17(20)12-13-22(31)29-30-26(33)23-24(36-23)27(34)35-2/h3-11,14-16,23-24H,12-13H2,1-2H3,(H,28,32)(H,29,31)(H,30,33)/t16-,23?,24-/m1/s1
• InChIKey: LIFDWZNHPIUMPG-SBNQMUDOSA-N
• XLogP: 2.93
• TPSA: 126.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.60
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[[3-[2-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenyl]propanoylamino]carbamoyl]oxirane-2-carboxylate?

The IUPAC name of methyl (2R)-3-[[3-[2-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenyl]propanoylamino]carbamoyl]oxirane-2-carboxylate (CID 176708679) is methyl (2R)-3-[[3-[2-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenyl]propanoylamino]carbamoyl]oxirane-2-carboxylate.

What is the SMILES notation for methyl (2R)-3-[[3-[2-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenyl]propanoylamino]carbamoyl]oxirane-2-carboxylate?

The canonical SMILES for methyl (2R)-3-[[3-[2-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenyl]propanoylamino]carbamoyl]oxirane-2-carboxylate is COC(=O)[C@@H]1OC1C(=O)NNC(=O)CCc1ccccc1C(=O)N[C@H](C)c1cccc(-c2cccs2)c1.

What is the InChIKey of methyl (2R)-3-[[3-[2-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenyl]propanoylamino]carbamoyl]oxirane-2-carboxylate?

The InChIKey is LIFDWZNHPIUMPG-SBNQMUDOSA-N. The full InChI is InChI=1S/C27H27N3O6S/c1-16(18-8-5-9-19(15-18)21-11-6-14-37-21)28-25(32)20-10-4-3-7-17(20)12-13-22(31)29-30-26(33)23-24(36-23)27(34)35-2/h3-11,14-16,23-24H,12-13H2,1-2H3,(H,28,32)(H,29,31)(H,30,33)/t16-,23?,24-/m1/s1.

What are the key properties of methyl (2R)-3-[[3-[2-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenyl]propanoylamino]carbamoyl]oxirane-2-carboxylate?

methyl (2R)-3-[[3-[2-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenyl]propanoylamino]carbamoyl]oxirane-2-carboxylate has a molecular weight of 521.60 g/mol, XLogP of 2.93, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-3-[[3-[2-[[(1R)-1-(3-thiophen-2-ylphenyl)ethyl]carbamoyl]phenyl]propanoylamino]carbamoyl]oxirane-2-carboxylate is sourced from PubChem (CID 176708679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).