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

C52H91N7O13 — CID 122185046

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

3-[(3S,6S,9S,12S,15S,18S,21S,25R)-9-(carboxymethyl)-12-methyl-3,6,15-tris(2-methylpropyl)-25-(11-methyltridecyl)-2,5,8,11,14,17,20,23-octaoxo-18-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid (PubChem CID 122185046) has the molecular formula C52H91N7O13 and a molecular weight of 1022.34 g/mol. Its IUPAC name is 3-[(3S,6S,9S,12S,15S,18S,21S,25R)-9-(carboxymethyl)-12-methyl-3,6,15-tris(2-methylpropyl)-25-(11-methyltridecyl)-2,5,8,11,14,17,20,23-octaoxo-18-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,6S,9S,12S,15S,18S,21S,25R)-9-(carboxymethyl)-12-methyl-3,6,15-tris(2-methylpropyl)-25-(11-methyltridecyl)-2,5,8,11,14,17,20,23-octaoxo-18-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid
• PubChem CID: 122185046
• Molecular Formula: C52H91N7O13
• Molecular Weight: 1022.34 g/mol
• Exact Mass: 1021.67
• IUPAC Name: 3-[(3S,6S,9S,12S,15S,18S,21S,25R)-9-(carboxymethyl)-12-methyl-3,6,15-tris(2-methylpropyl)-25-(11-methyltridecyl)-2,5,8,11,14,17,20,23-octaoxo-18-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid
• SMILES: CCC(C)CCCCCCCCCC[C@@H]1CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O1
• InChI: InChI=1S/C52H91N7O13/c1-12-34(10)21-19-17-15-13-14-16-18-20-22-36-28-42(60)54-37(23-24-43(61)62)47(66)59-45(33(8)9)51(70)57-38(25-30(2)3)48(67)53-35(11)46(65)55-40(29-44(63)64)50(69)56-39(26-31(4)5)49(68)58-41(27-32(6)7)52(71)72-36/h30-41,45H,12-29H2,1-11H3,(H,53,67)(H,54,60)(H,55,65)(H,56,69)(H,57,70)(H,58,68)(H,59,66)(H,61,62)(H,63,64)/t34?,35-,36+,37-,38-,39-,40-,41-,45-/m0/s1
• InChIKey: ZJBYJHYERISUES-SMHJRWHVSA-N
• XLogP: 4.80
• TPSA: 304.60 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1022.34
LogP ≤ 5	4.80
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-[(3S,6S,9S,12S,15S,18S,21S,25R)-9-(carboxymethyl)-12-methyl-3,6,15-tris(2-methylpropyl)-25-(11-methyltridecyl)-2,5,8,11,14,17,20,23-octaoxo-18-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid?

The IUPAC name of 3-[(3S,6S,9S,12S,15S,18S,21S,25R)-9-(carboxymethyl)-12-methyl-3,6,15-tris(2-methylpropyl)-25-(11-methyltridecyl)-2,5,8,11,14,17,20,23-octaoxo-18-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid (CID 122185046) is 3-[(3S,6S,9S,12S,15S,18S,21S,25R)-9-(carboxymethyl)-12-methyl-3,6,15-tris(2-methylpropyl)-25-(11-methyltridecyl)-2,5,8,11,14,17,20,23-octaoxo-18-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid.

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

The canonical SMILES for 3-[(3S,6S,9S,12S,15S,18S,21S,25R)-9-(carboxymethyl)-12-methyl-3,6,15-tris(2-methylpropyl)-25-(11-methyltridecyl)-2,5,8,11,14,17,20,23-octaoxo-18-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid is CCC(C)CCCCCCCCCC[C@@H]1CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O1.

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

The InChIKey is ZJBYJHYERISUES-SMHJRWHVSA-N. The full InChI is InChI=1S/C52H91N7O13/c1-12-34(10)21-19-17-15-13-14-16-18-20-22-36-28-42(60)54-37(23-24-43(61)62)47(66)59-45(33(8)9)51(70)57-38(25-30(2)3)48(67)53-35(11)46(65)55-40(29-44(63)64)50(69)56-39(26-31(4)5)49(68)58-41(27-32(6)7)52(71)72-36/h30-41,45H,12-29H2,1-11H3,(H,53,67)(H,54,60)(H,55,65)(H,56,69)(H,57,70)(H,58,68)(H,59,66)(H,61,62)(H,63,64)/t34?,35-,36+,37-,38-,39-,40-,41-,45-/m0/s1.

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

3-[(3S,6S,9S,12S,15S,18S,21S,25R)-9-(carboxymethyl)-12-methyl-3,6,15-tris(2-methylpropyl)-25-(11-methyltridecyl)-2,5,8,11,14,17,20,23-octaoxo-18-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid has a molecular weight of 1022.34 g/mol, XLogP of 4.80, 24 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,6S,9S,12S,15S,18S,21S,25R)-9-(carboxymethyl)-12-methyl-3,6,15-tris(2-methylpropyl)-25-(11-methyltridecyl)-2,5,8,11,14,17,20,23-octaoxo-18-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid is sourced from PubChem (CID 122185046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).