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

C53H93N7O13 — CID 13345393

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

3-[9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(9-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid (PubChem CID 13345393) has the molecular formula C53H93N7O13 and a molecular weight of 1036.36 g/mol. Its IUPAC name is 3-[9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(9-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(9-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid
• PubChem CID: 13345393
• Molecular Formula: C53H93N7O13
• Molecular Weight: 1036.36 g/mol
• Exact Mass: 1035.68
• IUPAC Name: 3-[9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(9-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid
• SMILES: CCC(C)CCCCCCCCC1CC(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(C)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/c1-13-35(12)20-18-16-14-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-30(2)3)48(67)57-40(26-32(6)7)51(70)60-46(34(10)11)52(71)58-41(29-45(64)65)50(69)56-39(25-31(4)5)49(68)59-42(27-33(8)9)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,69)(H,57,67)(H,58,71)(H,59,68)(H,60,70)(H,62,63)(H,64,65)
• InChIKey: AUGDZMMHGKDWLQ-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 304.60 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1036.36
LogP ≤ 5	5.04
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)-3,6,15,18-tetrakis(2-methylpropyl)-25-(9-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid?

The IUPAC name of 3-[9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(9-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid (CID 13345393) is 3-[9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(9-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-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)-3,6,15,18-tetrakis(2-methylpropyl)-25-(9-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid?

The canonical SMILES for 3-[9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(9-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid is CCC(C)CCCCCCCCC1CC(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(C)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)-3,6,15,18-tetrakis(2-methylpropyl)-25-(9-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid?

The InChIKey is AUGDZMMHGKDWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H93N7O13/c1-13-35(12)20-18-16-14-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-30(2)3)48(67)57-40(26-32(6)7)51(70)60-46(34(10)11)52(71)58-41(29-45(64)65)50(69)56-39(25-31(4)5)49(68)59-42(27-33(8)9)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,69)(H,57,67)(H,58,71)(H,59,68)(H,60,70)(H,62,63)(H,64,65).

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

3-[9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(9-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-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 5.04, 24 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(9-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid is sourced from PubChem (CID 13345393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).