2-[18-(1-carboxy-3-methylbutyl)-11,14,22,26-tetrakis[4-(2-hydroxyethyl)phenoxy]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-4-methylpentanoic acid

C68H62N2O16 — CID 166049274

About 2-[18-(1-carboxy-3-methylbutyl)-11,14,22,26-tetrakis[4-(2-hydroxyethyl)phenoxy]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-4-methylpentanoic acid

2-[18-(1-carboxy-3-methylbutyl)-11,14,22,26-tetrakis[4-(2-hydroxyethyl)phenoxy]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-4-methylpentanoic acid (PubChem CID 166049274) has the molecular formula C68H62N2O16 and a molecular weight of 1163.24 g/mol. Its IUPAC name is 2-[18-(1-carboxy-3-methylbutyl)-11,14,22,26-tetrakis[4-(2-hydroxyethyl)phenoxy]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[18-(1-carboxy-3-methylbutyl)-11,14,22,26-tetrakis[4-(2-hydroxyethyl)phenoxy]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-4-methylpentanoic acid
• PubChem CID: 166049274
• Molecular Formula: C68H62N2O16
• Molecular Weight: 1163.24 g/mol
• Exact Mass: 1162.41
• IUPAC Name: 2-[18-(1-carboxy-3-methylbutyl)-11,14,22,26-tetrakis[4-(2-hydroxyethyl)phenoxy]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-4-methylpentanoic acid
• SMILES: CC(C)CC(C(=O)O)N1C(=O)c2cc(Oc3ccc(CCO)cc3)c3c4c(Oc5ccc(CCO)cc5)cc5c6c(cc(Oc7ccc(CCO)cc7)c(c7c(Oc8ccc(CCO)cc8)cc(c2c37)C1=O)c64)C(=O)N(C(CC(C)C)C(=O)O)C5=O
• InChI: InChI=1S/C68H62N2O16/c1-35(2)29-49(67(79)80)69-63(75)45-31-51(83-41-13-5-37(6-14-41)21-25-71)57-59-53(85-43-17-9-39(10-18-43)23-27-73)33-47-56-48(66(78)70(65(47)77)50(68(81)82)30-36(3)4)34-54(86-44-19-11-40(12-20-44)24-28-74)60(62(56)59)58-52(32-46(64(69)76)55(45)61(57)58)84-42-15-7-38(8-16-42)22-26-72/h5-20,31-36,49-50,71-74H,21-30H2,1-4H3,(H,79,80)(H,81,82)
• InChIKey: FYKPPTJCNKMOLX-UHFFFAOYSA-N
• XLogP: 11.24
• TPSA: 267.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1163.24
LogP ≤ 5	11.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'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 2-[18-(1-carboxy-3-methylbutyl)-11,14,22,26-tetrakis[4-(2-hydroxyethyl)phenoxy]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-4-methylpentanoic acid?

The IUPAC name of 2-[18-(1-carboxy-3-methylbutyl)-11,14,22,26-tetrakis[4-(2-hydroxyethyl)phenoxy]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-4-methylpentanoic acid (CID 166049274) is 2-[18-(1-carboxy-3-methylbutyl)-11,14,22,26-tetrakis[4-(2-hydroxyethyl)phenoxy]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-4-methylpentanoic acid.

What is the SMILES notation for 2-[18-(1-carboxy-3-methylbutyl)-11,14,22,26-tetrakis[4-(2-hydroxyethyl)phenoxy]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-4-methylpentanoic acid?

The canonical SMILES for 2-[18-(1-carboxy-3-methylbutyl)-11,14,22,26-tetrakis[4-(2-hydroxyethyl)phenoxy]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-4-methylpentanoic acid is CC(C)CC(C(=O)O)N1C(=O)c2cc(Oc3ccc(CCO)cc3)c3c4c(Oc5ccc(CCO)cc5)cc5c6c(cc(Oc7ccc(CCO)cc7)c(c7c(Oc8ccc(CCO)cc8)cc(c2c37)C1=O)c64)C(=O)N(C(CC(C)C)C(=O)O)C5=O.

What is the InChIKey of 2-[18-(1-carboxy-3-methylbutyl)-11,14,22,26-tetrakis[4-(2-hydroxyethyl)phenoxy]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-4-methylpentanoic acid?

The InChIKey is FYKPPTJCNKMOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H62N2O16/c1-35(2)29-49(67(79)80)69-63(75)45-31-51(83-41-13-5-37(6-14-41)21-25-71)57-59-53(85-43-17-9-39(10-18-43)23-27-73)33-47-56-48(66(78)70(65(47)77)50(68(81)82)30-36(3)4)34-54(86-44-19-11-40(12-20-44)24-28-74)60(62(56)59)58-52(32-46(64(69)76)55(45)61(57)58)84-42-15-7-38(8-16-42)22-26-72/h5-20,31-36,49-50,71-74H,21-30H2,1-4H3,(H,79,80)(H,81,82).

What are the key properties of 2-[18-(1-carboxy-3-methylbutyl)-11,14,22,26-tetrakis[4-(2-hydroxyethyl)phenoxy]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-4-methylpentanoic acid?

2-[18-(1-carboxy-3-methylbutyl)-11,14,22,26-tetrakis[4-(2-hydroxyethyl)phenoxy]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-4-methylpentanoic acid has a molecular weight of 1163.24 g/mol, XLogP of 11.24, 24 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[18-(1-carboxy-3-methylbutyl)-11,14,22,26-tetrakis[4-(2-hydroxyethyl)phenoxy]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-4-methylpentanoic acid is sourced from PubChem (CID 166049274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).