methyl (2R)-2-(2-aminoethylsulfanyl)-3-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]-N-(2-propan-2-yloxyethyl)anilino]-3-oxopropanoate

C30H41ClN4O5S — CID 18658390

About methyl (2R)-2-(2-aminoethylsulfanyl)-3-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]-N-(2-propan-2-yloxyethyl)anilino]-3-oxopropanoate

methyl (2R)-2-(2-aminoethylsulfanyl)-3-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]-N-(2-propan-2-yloxyethyl)anilino]-3-oxopropanoate (PubChem CID 18658390) has the molecular formula C30H41ClN4O5S and a molecular weight of 605.20 g/mol. Its IUPAC name is methyl (2R)-2-(2-aminoethylsulfanyl)-3-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]-N-(2-propan-2-yloxyethyl)anilino]-3-oxopropanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-(2-aminoethylsulfanyl)-3-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]-N-(2-propan-2-yloxyethyl)anilino]-3-oxopropanoate
• PubChem CID: 18658390
• Molecular Formula: C30H41ClN4O5S
• Molecular Weight: 605.20 g/mol
• Exact Mass: 604.25
• IUPAC Name: methyl (2R)-2-(2-aminoethylsulfanyl)-3-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]-N-(2-propan-2-yloxyethyl)anilino]-3-oxopropanoate
• SMILES: COC(=O)[C@H](SCCN)C(=O)N(CCOC(C)C)c1ccc(C(=O)N2CCN(CCc3ccc(Cl)cc3)CC2)cc1
• InChI: InChI=1S/C30H41ClN4O5S/c1-22(2)40-20-19-35(29(37)27(30(38)39-3)41-21-13-32)26-10-6-24(7-11-26)28(36)34-17-15-33(16-18-34)14-12-23-4-8-25(31)9-5-23/h4-11,22,27H,12-21,32H2,1-3H3/t27-/m1/s1
• InChIKey: QQEAMZLITWOGEV-HHHXNRCGSA-N
• XLogP: 3.33
• TPSA: 105.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.20
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(2-aminoethylsulfanyl)-3-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]-N-(2-propan-2-yloxyethyl)anilino]-3-oxopropanoate?

The IUPAC name of methyl (2R)-2-(2-aminoethylsulfanyl)-3-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]-N-(2-propan-2-yloxyethyl)anilino]-3-oxopropanoate (CID 18658390) is methyl (2R)-2-(2-aminoethylsulfanyl)-3-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]-N-(2-propan-2-yloxyethyl)anilino]-3-oxopropanoate.

What is the SMILES notation for methyl (2R)-2-(2-aminoethylsulfanyl)-3-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]-N-(2-propan-2-yloxyethyl)anilino]-3-oxopropanoate?

The canonical SMILES for methyl (2R)-2-(2-aminoethylsulfanyl)-3-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]-N-(2-propan-2-yloxyethyl)anilino]-3-oxopropanoate is COC(=O)[C@H](SCCN)C(=O)N(CCOC(C)C)c1ccc(C(=O)N2CCN(CCc3ccc(Cl)cc3)CC2)cc1.

What is the InChIKey of methyl (2R)-2-(2-aminoethylsulfanyl)-3-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]-N-(2-propan-2-yloxyethyl)anilino]-3-oxopropanoate?

The InChIKey is QQEAMZLITWOGEV-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H41ClN4O5S/c1-22(2)40-20-19-35(29(37)27(30(38)39-3)41-21-13-32)26-10-6-24(7-11-26)28(36)34-17-15-33(16-18-34)14-12-23-4-8-25(31)9-5-23/h4-11,22,27H,12-21,32H2,1-3H3/t27-/m1/s1.

What are the key properties of methyl (2R)-2-(2-aminoethylsulfanyl)-3-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]-N-(2-propan-2-yloxyethyl)anilino]-3-oxopropanoate?

methyl (2R)-2-(2-aminoethylsulfanyl)-3-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]-N-(2-propan-2-yloxyethyl)anilino]-3-oxopropanoate has a molecular weight of 605.20 g/mol, XLogP of 3.33, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-(2-aminoethylsulfanyl)-3-[4-[4-[2-(4-chlorophenyl)ethyl]piperazine-1-carbonyl]-N-(2-propan-2-yloxyethyl)anilino]-3-oxopropanoate is sourced from PubChem (CID 18658390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).