methyl 2-[[1-(2-aminoethyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;methyl 2-[[1-(2-azidoethyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate

C50H56Cl4N8O8 — CID 161487501

About methyl 2-[[1-(2-aminoethyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;methyl 2-[[1-(2-azidoethyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate

methyl 2-[[1-(2-aminoethyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;methyl 2-[[1-(2-azidoethyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate (PubChem CID 161487501) has the molecular formula C50H56Cl4N8O8 and a molecular weight of 1038.86 g/mol. Its IUPAC name is methyl 2-[[1-(2-aminoethyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;methyl 2-[[1-(2-azidoethyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 2-[[1-(2-aminoethyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;methyl 2-[[1-(2-azidoethyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
• PubChem CID: 161487501
• Molecular Formula: C50H56Cl4N8O8
• Molecular Weight: 1038.86 g/mol
• Exact Mass: 1036.30
• IUPAC Name: methyl 2-[[1-(2-aminoethyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;methyl 2-[[1-(2-azidoethyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
• SMILES: COC(=O)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(CCN)CCCC1.COC(=O)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(CCN=[N+]=[N-])CCCC1
• InChI: InChI=1S/C25H27Cl2N5O4.C25H29Cl2N3O4/c1-36-23(34)20(31-24(35)25(11-2-3-12-25)13-14-29-32-28)15-16-7-9-17(10-8-16)30-22(33)21-18(26)5-4-6-19(21)27;1-34-23(32)20(30-24(33)25(13-14-28)11-2-3-12-25)15-16-7-9-17(10-8-16)29-22(31)21-18(26)5-4-6-19(21)27/h4-10,20H,2-3,11-15H2,1H3,(H,30,33)(H,31,35);4-10,20H,2-3,11-15,28H2,1H3,(H,29,31)(H,30,33)
• InChIKey: WFDXNGDXCWQBPD-UHFFFAOYSA-N
• XLogP: 10.06
• TPSA: 243.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1038.86
LogP ≤ 5	10.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(2-aminoethyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;methyl 2-[[1-(2-azidoethyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate?

The IUPAC name of methyl 2-[[1-(2-aminoethyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;methyl 2-[[1-(2-azidoethyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate (CID 161487501) is methyl 2-[[1-(2-aminoethyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;methyl 2-[[1-(2-azidoethyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate.

What is the SMILES notation for methyl 2-[[1-(2-aminoethyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;methyl 2-[[1-(2-azidoethyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate?

The canonical SMILES for methyl 2-[[1-(2-aminoethyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;methyl 2-[[1-(2-azidoethyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate is COC(=O)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(CCN)CCCC1.COC(=O)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(CCN=[N+]=[N-])CCCC1.

What is the InChIKey of methyl 2-[[1-(2-aminoethyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;methyl 2-[[1-(2-azidoethyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate?

The InChIKey is WFDXNGDXCWQBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2N5O4.C25H29Cl2N3O4/c1-36-23(34)20(31-24(35)25(11-2-3-12-25)13-14-29-32-28)15-16-7-9-17(10-8-16)30-22(33)21-18(26)5-4-6-19(21)27;1-34-23(32)20(30-24(33)25(13-14-28)11-2-3-12-25)15-16-7-9-17(10-8-16)29-22(31)21-18(26)5-4-6-19(21)27/h4-10,20H,2-3,11-15H2,1H3,(H,30,33)(H,31,35);4-10,20H,2-3,11-15,28H2,1H3,(H,29,31)(H,30,33).

What are the key properties of methyl 2-[[1-(2-aminoethyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;methyl 2-[[1-(2-azidoethyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate?

methyl 2-[[1-(2-aminoethyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;methyl 2-[[1-(2-azidoethyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate has a molecular weight of 1038.86 g/mol, XLogP of 10.06, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[1-(2-aminoethyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;methyl 2-[[1-(2-azidoethyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate is sourced from PubChem (CID 161487501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).