2-[2-[2-carboxy-2-methyl-6-[(4-nonylphenyl)methylamino]hex-4-ynoyl]oxycarbonyl-6-[(3-chloro-4-nonoxyphenyl)methylamino]-2-methylhex-4-ynoyl]oxycarbonyl-2-methyl-6-[(4-nonylphenyl)methylamino]hex-4-ynoic acid

C72H100ClN3O11 — CID 173185355

About 2-[2-[2-carboxy-2-methyl-6-[(4-nonylphenyl)methylamino]hex-4-ynoyl]oxycarbonyl-6-[(3-chloro-4-nonoxyphenyl)methylamino]-2-methylhex-4-ynoyl]oxycarbonyl-2-methyl-6-[(4-nonylphenyl)methylamino]hex-4-ynoic acid

2-[2-[2-carboxy-2-methyl-6-[(4-nonylphenyl)methylamino]hex-4-ynoyl]oxycarbonyl-6-[(3-chloro-4-nonoxyphenyl)methylamino]-2-methylhex-4-ynoyl]oxycarbonyl-2-methyl-6-[(4-nonylphenyl)methylamino]hex-4-ynoic acid (PubChem CID 173185355) has the molecular formula C72H100ClN3O11 and a molecular weight of 1219.05 g/mol. Its IUPAC name is 2-[2-[2-carboxy-2-methyl-6-[(4-nonylphenyl)methylamino]hex-4-ynoyl]oxycarbonyl-6-[(3-chloro-4-nonoxyphenyl)methylamino]-2-methylhex-4-ynoyl]oxycarbonyl-2-methyl-6-[(4-nonylphenyl)methylamino]hex-4-ynoic acid.

Molecular Properties

• Compound Name: 2-[2-[2-carboxy-2-methyl-6-[(4-nonylphenyl)methylamino]hex-4-ynoyl]oxycarbonyl-6-[(3-chloro-4-nonoxyphenyl)methylamino]-2-methylhex-4-ynoyl]oxycarbonyl-2-methyl-6-[(4-nonylphenyl)methylamino]hex-4-ynoic acid
• PubChem CID: 173185355
• Molecular Formula: C72H100ClN3O11
• Molecular Weight: 1219.05 g/mol
• Exact Mass: 1217.70
• IUPAC Name: 2-[2-[2-carboxy-2-methyl-6-[(4-nonylphenyl)methylamino]hex-4-ynoyl]oxycarbonyl-6-[(3-chloro-4-nonoxyphenyl)methylamino]-2-methylhex-4-ynoyl]oxycarbonyl-2-methyl-6-[(4-nonylphenyl)methylamino]hex-4-ynoic acid
• SMILES: CCCCCCCCCOc1ccc(CNCC#CCC(C)(C(=O)OC(=O)C(C)(CC#CCNCc2ccc(CCCCCCCCC)cc2)C(=O)O)C(=O)OC(=O)C(C)(CC#CCNCc2ccc(CCCCCCCCC)cc2)C(=O)O)cc1Cl
• InChI: InChI=1S/C72H100ClN3O11/c1-7-10-13-16-19-22-25-34-57-36-40-59(41-37-57)54-74-49-30-27-46-70(4,64(77)78)66(81)86-68(83)72(6,48-29-32-51-76-56-61-44-45-63(62(73)53-61)85-52-33-24-21-18-15-12-9-3)69(84)87-67(82)71(5,65(79)80)47-28-31-50-75-55-60-42-38-58(39-43-60)35-26-23-20-17-14-11-8-2/h36-45,53,74-76H,7-26,33-35,46-52,54-56H2,1-6H3,(H,77,78)(H,79,80)
• InChIKey: UKDUYNIYRFBRGM-UHFFFAOYSA-N
• XLogP: 14.23
• TPSA: 206.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 43
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1219.05
LogP ≤ 5	14.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-carboxy-2-methyl-6-[(4-nonylphenyl)methylamino]hex-4-ynoyl]oxycarbonyl-6-[(3-chloro-4-nonoxyphenyl)methylamino]-2-methylhex-4-ynoyl]oxycarbonyl-2-methyl-6-[(4-nonylphenyl)methylamino]hex-4-ynoic acid?

The IUPAC name of 2-[2-[2-carboxy-2-methyl-6-[(4-nonylphenyl)methylamino]hex-4-ynoyl]oxycarbonyl-6-[(3-chloro-4-nonoxyphenyl)methylamino]-2-methylhex-4-ynoyl]oxycarbonyl-2-methyl-6-[(4-nonylphenyl)methylamino]hex-4-ynoic acid (CID 173185355) is 2-[2-[2-carboxy-2-methyl-6-[(4-nonylphenyl)methylamino]hex-4-ynoyl]oxycarbonyl-6-[(3-chloro-4-nonoxyphenyl)methylamino]-2-methylhex-4-ynoyl]oxycarbonyl-2-methyl-6-[(4-nonylphenyl)methylamino]hex-4-ynoic acid.

What is the SMILES notation for 2-[2-[2-carboxy-2-methyl-6-[(4-nonylphenyl)methylamino]hex-4-ynoyl]oxycarbonyl-6-[(3-chloro-4-nonoxyphenyl)methylamino]-2-methylhex-4-ynoyl]oxycarbonyl-2-methyl-6-[(4-nonylphenyl)methylamino]hex-4-ynoic acid?

The canonical SMILES for 2-[2-[2-carboxy-2-methyl-6-[(4-nonylphenyl)methylamino]hex-4-ynoyl]oxycarbonyl-6-[(3-chloro-4-nonoxyphenyl)methylamino]-2-methylhex-4-ynoyl]oxycarbonyl-2-methyl-6-[(4-nonylphenyl)methylamino]hex-4-ynoic acid is CCCCCCCCCOc1ccc(CNCC#CCC(C)(C(=O)OC(=O)C(C)(CC#CCNCc2ccc(CCCCCCCCC)cc2)C(=O)O)C(=O)OC(=O)C(C)(CC#CCNCc2ccc(CCCCCCCCC)cc2)C(=O)O)cc1Cl.

What is the InChIKey of 2-[2-[2-carboxy-2-methyl-6-[(4-nonylphenyl)methylamino]hex-4-ynoyl]oxycarbonyl-6-[(3-chloro-4-nonoxyphenyl)methylamino]-2-methylhex-4-ynoyl]oxycarbonyl-2-methyl-6-[(4-nonylphenyl)methylamino]hex-4-ynoic acid?

The InChIKey is UKDUYNIYRFBRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H100ClN3O11/c1-7-10-13-16-19-22-25-34-57-36-40-59(41-37-57)54-74-49-30-27-46-70(4,64(77)78)66(81)86-68(83)72(6,48-29-32-51-76-56-61-44-45-63(62(73)53-61)85-52-33-24-21-18-15-12-9-3)69(84)87-67(82)71(5,65(79)80)47-28-31-50-75-55-60-42-38-58(39-43-60)35-26-23-20-17-14-11-8-2/h36-45,53,74-76H,7-26,33-35,46-52,54-56H2,1-6H3,(H,77,78)(H,79,80).

What are the key properties of 2-[2-[2-carboxy-2-methyl-6-[(4-nonylphenyl)methylamino]hex-4-ynoyl]oxycarbonyl-6-[(3-chloro-4-nonoxyphenyl)methylamino]-2-methylhex-4-ynoyl]oxycarbonyl-2-methyl-6-[(4-nonylphenyl)methylamino]hex-4-ynoic acid?

2-[2-[2-carboxy-2-methyl-6-[(4-nonylphenyl)methylamino]hex-4-ynoyl]oxycarbonyl-6-[(3-chloro-4-nonoxyphenyl)methylamino]-2-methylhex-4-ynoyl]oxycarbonyl-2-methyl-6-[(4-nonylphenyl)methylamino]hex-4-ynoic acid has a molecular weight of 1219.05 g/mol, XLogP of 14.23, 43 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-carboxy-2-methyl-6-[(4-nonylphenyl)methylamino]hex-4-ynoyl]oxycarbonyl-6-[(3-chloro-4-nonoxyphenyl)methylamino]-2-methylhex-4-ynoyl]oxycarbonyl-2-methyl-6-[(4-nonylphenyl)methylamino]hex-4-ynoic acid is sourced from PubChem (CID 173185355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).