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

C55H97N7O13 — CID 163009335

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

3-[(3R,6S,9R,12R,15S,18S,21S,25S)-3-[(2S)-butan-2-yl]-9-(carboxymethyl)-25-(11-methyldodecyl)-6,12,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid (PubChem CID 163009335) has the molecular formula C55H97N7O13 and a molecular weight of 1064.42 g/mol. Its IUPAC name is 3-[(3R,6S,9R,12R,15S,18S,21S,25S)-3-[(2S)-butan-2-yl]-9-(carboxymethyl)-25-(11-methyldodecyl)-6,12,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3R,6S,9R,12R,15S,18S,21S,25S)-3-[(2S)-butan-2-yl]-9-(carboxymethyl)-25-(11-methyldodecyl)-6,12,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid
• PubChem CID: 163009335
• Molecular Formula: C55H97N7O13
• Molecular Weight: 1064.42 g/mol
• Exact Mass: 1063.71
• IUPAC Name: 3-[(3R,6S,9R,12R,15S,18S,21S,25S)-3-[(2S)-butan-2-yl]-9-(carboxymethyl)-25-(11-methyldodecyl)-6,12,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid
• SMILES: CC[C@H](C)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)C[C@H](CCCCCCCCCCC(C)C)OC1=O
• InChI: InChI=1S/C55H97N7O13/c1-13-37(12)48-55(74)75-38(23-21-19-17-15-14-16-18-20-22-32(2)3)30-45(63)56-39(24-25-46(64)65)49(68)57-40(26-33(4)5)50(69)58-41(27-34(6)7)51(70)59-42(28-35(8)9)52(71)61-44(31-47(66)67)53(72)60-43(29-36(10)11)54(73)62-48/h32-44,48H,13-31H2,1-12H3,(H,56,63)(H,57,68)(H,58,69)(H,59,70)(H,60,72)(H,61,71)(H,62,73)(H,64,65)(H,66,67)/t37-,38-,39-,40-,41-,42+,43-,44+,48+/m0/s1
• InChIKey: HNBSHUIEQOIPFQ-MILREJICSA-N
• XLogP: 5.82
• TPSA: 304.60 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1064.42
LogP ≤ 5	5.82
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-[(3R,6S,9R,12R,15S,18S,21S,25S)-3-[(2S)-butan-2-yl]-9-(carboxymethyl)-25-(11-methyldodecyl)-6,12,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid?

The IUPAC name of 3-[(3R,6S,9R,12R,15S,18S,21S,25S)-3-[(2S)-butan-2-yl]-9-(carboxymethyl)-25-(11-methyldodecyl)-6,12,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid (CID 163009335) is 3-[(3R,6S,9R,12R,15S,18S,21S,25S)-3-[(2S)-butan-2-yl]-9-(carboxymethyl)-25-(11-methyldodecyl)-6,12,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid.

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

The canonical SMILES for 3-[(3R,6S,9R,12R,15S,18S,21S,25S)-3-[(2S)-butan-2-yl]-9-(carboxymethyl)-25-(11-methyldodecyl)-6,12,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid is CC[C@H](C)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)C[C@H](CCCCCCCCCCC(C)C)OC1=O.

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

The InChIKey is HNBSHUIEQOIPFQ-MILREJICSA-N. The full InChI is InChI=1S/C55H97N7O13/c1-13-37(12)48-55(74)75-38(23-21-19-17-15-14-16-18-20-22-32(2)3)30-45(63)56-39(24-25-46(64)65)49(68)57-40(26-33(4)5)50(69)58-41(27-34(6)7)51(70)59-42(28-35(8)9)52(71)61-44(31-47(66)67)53(72)60-43(29-36(10)11)54(73)62-48/h32-44,48H,13-31H2,1-12H3,(H,56,63)(H,57,68)(H,58,69)(H,59,70)(H,60,72)(H,61,71)(H,62,73)(H,64,65)(H,66,67)/t37-,38-,39-,40-,41-,42+,43-,44+,48+/m0/s1.

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

3-[(3R,6S,9R,12R,15S,18S,21S,25S)-3-[(2S)-butan-2-yl]-9-(carboxymethyl)-25-(11-methyldodecyl)-6,12,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid has a molecular weight of 1064.42 g/mol, XLogP of 5.82, 26 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,6S,9R,12R,15S,18S,21S,25S)-3-[(2S)-butan-2-yl]-9-(carboxymethyl)-25-(11-methyldodecyl)-6,12,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid is sourced from PubChem (CID 163009335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).