3-[9-(carboxymethyl)-12-methyl-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-25-tetradecyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid

C53H93N7O13 — CID 75603886

About 3-[9-(carboxymethyl)-12-methyl-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-25-tetradecyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid

3-[9-(carboxymethyl)-12-methyl-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-25-tetradecyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid (PubChem CID 75603886) has the molecular formula C53H93N7O13 and a molecular weight of 1036.36 g/mol. Its IUPAC name is 3-[9-(carboxymethyl)-12-methyl-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-25-tetradecyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[9-(carboxymethyl)-12-methyl-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-25-tetradecyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid
• PubChem CID: 75603886
• Molecular Formula: C53H93N7O13
• Molecular Weight: 1036.36 g/mol
• Exact Mass: 1035.68
• IUPAC Name: 3-[9-(carboxymethyl)-12-methyl-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-25-tetradecyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid
• SMILES: CCCCCCCCCCCCCCC1CC(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)O1
• InChI: InChI=1S/C53H93N7O13/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-37-30-44(61)55-38(24-25-45(62)63)48(67)57-40(27-33(4)5)50(69)58-39(26-32(2)3)49(68)54-36(10)47(66)56-42(31-46(64)65)52(71)59-41(28-34(6)7)51(70)60-43(29-35(8)9)53(72)73-37/h32-43H,11-31H2,1-10H3,(H,54,68)(H,55,61)(H,56,66)(H,57,67)(H,58,69)(H,59,71)(H,60,70)(H,62,63)(H,64,65)
• InChIKey: JOFCSIMHFQNTHA-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 304.60 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1036.36
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[9-(carboxymethyl)-12-methyl-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-25-tetradecyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid?

The IUPAC name of 3-[9-(carboxymethyl)-12-methyl-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-25-tetradecyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid (CID 75603886) is 3-[9-(carboxymethyl)-12-methyl-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-25-tetradecyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid.

What is the SMILES notation for 3-[9-(carboxymethyl)-12-methyl-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-25-tetradecyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid?

The canonical SMILES for 3-[9-(carboxymethyl)-12-methyl-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-25-tetradecyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid is CCCCCCCCCCCCCCC1CC(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)O1.

What is the InChIKey of 3-[9-(carboxymethyl)-12-methyl-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-25-tetradecyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid?

The InChIKey is JOFCSIMHFQNTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H93N7O13/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-37-30-44(61)55-38(24-25-45(62)63)48(67)57-40(27-33(4)5)50(69)58-39(26-32(2)3)49(68)54-36(10)47(66)56-42(31-46(64)65)52(71)59-41(28-34(6)7)51(70)60-43(29-35(8)9)53(72)73-37/h32-43H,11-31H2,1-10H3,(H,54,68)(H,55,61)(H,56,66)(H,57,67)(H,58,69)(H,59,71)(H,60,70)(H,62,63)(H,64,65).

What are the key properties of 3-[9-(carboxymethyl)-12-methyl-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-25-tetradecyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid?

3-[9-(carboxymethyl)-12-methyl-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-25-tetradecyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid has a molecular weight of 1036.36 g/mol, XLogP of 5.33, 26 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-(carboxymethyl)-12-methyl-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-25-tetradecyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid is sourced from PubChem (CID 75603886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).