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

C54H64Cl4N8O8 — CID 159461712

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

methyl 2-[[1-(4-aminobutyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;methyl 2-[[1-(4-azidobutyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate (PubChem CID 159461712) has the molecular formula C54H64Cl4N8O8 and a molecular weight of 1094.97 g/mol. Its IUPAC name is methyl 2-[[1-(4-aminobutyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;methyl 2-[[1-(4-azidobutyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 2-[[1-(4-aminobutyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;methyl 2-[[1-(4-azidobutyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
• PubChem CID: 159461712
• Molecular Formula: C54H64Cl4N8O8
• Molecular Weight: 1094.97 g/mol
• Exact Mass: 1092.36
• IUPAC Name: methyl 2-[[1-(4-aminobutyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;methyl 2-[[1-(4-azidobutyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
• SMILES: COC(=O)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(CCCCN)CCCC1.COC(=O)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(CCCCN=[N+]=[N-])CCCC1
• InChI: InChI=1S/C27H31Cl2N5O4.C27H33Cl2N3O4/c1-38-25(36)22(33-26(37)27(13-2-3-14-27)15-4-5-16-31-34-30)17-18-9-11-19(12-10-18)32-24(35)23-20(28)7-6-8-21(23)29;1-36-25(34)22(32-26(35)27(13-2-3-14-27)15-4-5-16-30)17-18-9-11-19(12-10-18)31-24(33)23-20(28)7-6-8-21(23)29/h6-12,22H,2-5,13-17H2,1H3,(H,32,35)(H,33,37);6-12,22H,2-5,13-17,30H2,1H3,(H,31,33)(H,32,35)
• InChIKey: LURBVWFANLHJQB-UHFFFAOYSA-N
• XLogP: 11.62
• TPSA: 243.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1094.97
LogP ≤ 5	11.62
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': 'Aliphatic_long_chain', '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-(4-aminobutyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;methyl 2-[[1-(4-azidobutyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate?

The IUPAC name of methyl 2-[[1-(4-aminobutyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;methyl 2-[[1-(4-azidobutyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate (CID 159461712) is methyl 2-[[1-(4-aminobutyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;methyl 2-[[1-(4-azidobutyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate.

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

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

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

The InChIKey is LURBVWFANLHJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl2N5O4.C27H33Cl2N3O4/c1-38-25(36)22(33-26(37)27(13-2-3-14-27)15-4-5-16-31-34-30)17-18-9-11-19(12-10-18)32-24(35)23-20(28)7-6-8-21(23)29;1-36-25(34)22(32-26(35)27(13-2-3-14-27)15-4-5-16-30)17-18-9-11-19(12-10-18)31-24(33)23-20(28)7-6-8-21(23)29/h6-12,22H,2-5,13-17H2,1H3,(H,32,35)(H,33,37);6-12,22H,2-5,13-17,30H2,1H3,(H,31,33)(H,32,35).

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

methyl 2-[[1-(4-aminobutyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;methyl 2-[[1-(4-azidobutyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate has a molecular weight of 1094.97 g/mol, XLogP of 11.62, 23 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[1-(4-aminobutyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;methyl 2-[[1-(4-azidobutyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate is sourced from PubChem (CID 159461712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).