3-phenyl-2-[[4-[4-[(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)methyl]phenyl]phenyl]methylideneamino]propanoic acid

C60H55N3O6 — CID 25113924

About 3-phenyl-2-[[4-[4-[(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)methyl]phenyl]phenyl]methylideneamino]propanoic acid

3-phenyl-2-[[4-[4-[(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)methyl]phenyl]phenyl]methylideneamino]propanoic acid (PubChem CID 25113924) has the molecular formula C60H55N3O6 and a molecular weight of 914.11 g/mol. Its IUPAC name is 3-phenyl-2-[[4-[4-[(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)methyl]phenyl]phenyl]methylideneamino]propanoic acid.

Molecular Properties

• Compound Name: 3-phenyl-2-[[4-[4-[(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)methyl]phenyl]phenyl]methylideneamino]propanoic acid
• PubChem CID: 25113924
• Molecular Formula: C60H55N3O6
• Molecular Weight: 914.11 g/mol
• Exact Mass: 913.41
• IUPAC Name: 3-phenyl-2-[[4-[4-[(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)methyl]phenyl]phenyl]methylideneamino]propanoic acid
• SMILES: CCCCCCC(CCCCCC)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(Cc1ccc(-c2ccc(/C=N/C(Cc3ccccc3)C(=O)O)cc2)cc1)C5=O
• InChI: InChI=1S/C60H55N3O6/c1-3-5-7-12-16-42(17-13-8-6-4-2)63-58(66)49-32-28-45-43-26-30-47-54-48(31-27-44(52(43)54)46-29-33-50(59(63)67)55(49)53(45)46)57(65)62(56(47)64)36-39-20-24-41(25-21-39)40-22-18-38(19-23-40)35-61-51(60(68)69)34-37-14-10-9-11-15-37/h9-11,14-15,18-33,35,42,51H,3-8,12-13,16-17,34,36H2,1-2H3,(H,68,69)/b61-35+
• InChIKey: XPMZQFQJHAQBNM-HXSXNJIBSA-N
• XLogP: 13.22
• TPSA: 124.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	914.11
LogP ≤ 5	13.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[[4-[4-[(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)methyl]phenyl]phenyl]methylideneamino]propanoic acid?

The IUPAC name of 3-phenyl-2-[[4-[4-[(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)methyl]phenyl]phenyl]methylideneamino]propanoic acid (CID 25113924) is 3-phenyl-2-[[4-[4-[(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)methyl]phenyl]phenyl]methylideneamino]propanoic acid.

What is the SMILES notation for 3-phenyl-2-[[4-[4-[(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)methyl]phenyl]phenyl]methylideneamino]propanoic acid?

The canonical SMILES for 3-phenyl-2-[[4-[4-[(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)methyl]phenyl]phenyl]methylideneamino]propanoic acid is CCCCCCC(CCCCCC)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(Cc1ccc(-c2ccc(/C=N/C(Cc3ccccc3)C(=O)O)cc2)cc1)C5=O.

What is the InChIKey of 3-phenyl-2-[[4-[4-[(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)methyl]phenyl]phenyl]methylideneamino]propanoic acid?

The InChIKey is XPMZQFQJHAQBNM-HXSXNJIBSA-N. The full InChI is InChI=1S/C60H55N3O6/c1-3-5-7-12-16-42(17-13-8-6-4-2)63-58(66)49-32-28-45-43-26-30-47-54-48(31-27-44(52(43)54)46-29-33-50(59(63)67)55(49)53(45)46)57(65)62(56(47)64)36-39-20-24-41(25-21-39)40-22-18-38(19-23-40)35-61-51(60(68)69)34-37-14-10-9-11-15-37/h9-11,14-15,18-33,35,42,51H,3-8,12-13,16-17,34,36H2,1-2H3,(H,68,69)/b61-35+.

What are the key properties of 3-phenyl-2-[[4-[4-[(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)methyl]phenyl]phenyl]methylideneamino]propanoic acid?

3-phenyl-2-[[4-[4-[(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)methyl]phenyl]phenyl]methylideneamino]propanoic acid has a molecular weight of 914.11 g/mol, XLogP of 13.22, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-phenyl-2-[[4-[4-[(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)methyl]phenyl]phenyl]methylideneamino]propanoic acid is sourced from PubChem (CID 25113924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).