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

C54H95N7O13 — CID 14732369

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

3-[9-(carboxymethyl)-25-(11-methyldodecyl)-6,12,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid (PubChem CID 14732369) has the molecular formula C54H95N7O13 and a molecular weight of 1050.39 g/mol. Its IUPAC name is 3-[9-(carboxymethyl)-25-(11-methyldodecyl)-6,12,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[9-(carboxymethyl)-25-(11-methyldodecyl)-6,12,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid
• PubChem CID: 14732369
• Molecular Formula: C54H95N7O13
• Molecular Weight: 1050.39 g/mol
• Exact Mass: 1049.70
• IUPAC Name: 3-[9-(carboxymethyl)-25-(11-methyldodecyl)-6,12,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid
• SMILES: CC(C)CCCCCCCCCCC1CC(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)O1
• InChI: InChI=1S/C54H95N7O13/c1-31(2)21-19-17-15-13-14-16-18-20-22-37-29-44(62)55-38(23-24-45(63)64)48(67)56-39(25-32(3)4)49(68)57-40(26-33(5)6)50(69)58-41(27-34(7)8)51(70)60-43(30-46(65)66)52(71)59-42(28-35(9)10)53(72)61-47(36(11)12)54(73)74-37/h31-43,47H,13-30H2,1-12H3,(H,55,62)(H,56,67)(H,57,68)(H,58,69)(H,59,71)(H,60,70)(H,61,72)(H,63,64)(H,65,66)
• InChIKey: IDVOWBCDONBHKQ-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 304.60 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1050.39
LogP ≤ 5	5.43
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)-25-(11-methyldodecyl)-6,12,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid?

The IUPAC name of 3-[9-(carboxymethyl)-25-(11-methyldodecyl)-6,12,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid (CID 14732369) is 3-[9-(carboxymethyl)-25-(11-methyldodecyl)-6,12,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid.

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

The canonical SMILES for 3-[9-(carboxymethyl)-25-(11-methyldodecyl)-6,12,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid is CC(C)CCCCCCCCCCC1CC(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)O1.

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

The InChIKey is IDVOWBCDONBHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H95N7O13/c1-31(2)21-19-17-15-13-14-16-18-20-22-37-29-44(62)55-38(23-24-45(63)64)48(67)56-39(25-32(3)4)49(68)57-40(26-33(5)6)50(69)58-41(27-34(7)8)51(70)60-43(30-46(65)66)52(71)59-42(28-35(9)10)53(72)61-47(36(11)12)54(73)74-37/h31-43,47H,13-30H2,1-12H3,(H,55,62)(H,56,67)(H,57,68)(H,58,69)(H,59,71)(H,60,70)(H,61,72)(H,63,64)(H,65,66).

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

3-[9-(carboxymethyl)-25-(11-methyldodecyl)-6,12,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid has a molecular weight of 1050.39 g/mol, XLogP of 5.43, 25 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-(carboxymethyl)-25-(11-methyldodecyl)-6,12,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid is sourced from PubChem (CID 14732369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).