(2R)-2-[3-[2-[2-[2-[2-[2-[2-[[(5S)-8-carboxy-5-[[3-[[(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoyl]amino]-3-methyl-2-oxobutyl]amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanoic acid

C57H99N7O15 — CID 158950911

About (2R)-2-[3-[2-[2-[2-[2-[2-[2-[[(5S)-8-carboxy-5-[[3-[[(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoyl]amino]-3-methyl-2-oxobutyl]amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanoic acid

(2R)-2-[3-[2-[2-[2-[2-[2-[2-[[(5S)-8-carboxy-5-[[3-[[(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoyl]amino]-3-methyl-2-oxobutyl]amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanoic acid (PubChem CID 158950911) has the molecular formula C57H99N7O15 and a molecular weight of 1122.45 g/mol. Its IUPAC name is (2R)-2-[3-[2-[2-[2-[2-[2-[2-[[(5S)-8-carboxy-5-[[3-[[(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoyl]amino]-3-methyl-2-oxobutyl]amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[3-[2-[2-[2-[2-[2-[2-[[(5S)-8-carboxy-5-[[3-[[(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoyl]amino]-3-methyl-2-oxobutyl]amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanoic acid
• PubChem CID: 158950911
• Molecular Formula: C57H99N7O15
• Molecular Weight: 1122.45 g/mol
• Exact Mass: 1121.72
• IUPAC Name: (2R)-2-[3-[2-[2-[2-[2-[2-[2-[[(5S)-8-carboxy-5-[[3-[[(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoyl]amino]-3-methyl-2-oxobutyl]amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanoic acid
• SMILES: CCCCCCCCCCCCCCCCCC(=O)C[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](NCC(=O)C(C)(C)NC(=O)[C@@H](C)Cc1cnc[nH]1)C(=O)CCC(=O)O)C(=O)O
• InChI: InChI=1S/C57H99N7O15/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-47(65)38-45(56(74)75)24-26-51(68)60-29-31-76-33-36-79-42-53(70)61-30-32-77-34-35-78-41-52(69)59-28-21-20-23-48(49(66)25-27-54(71)72)62-40-50(67)57(3,4)64-55(73)44(2)37-46-39-58-43-63-46/h39,43-45,48,62H,5-38,40-42H2,1-4H3,(H,58,63)(H,59,69)(H,60,68)(H,61,70)(H,64,73)(H,71,72)(H,74,75)/t44-,45+,48-/m0/s1
• InChIKey: JLKKWYHRWFYNFP-VVQUBFBXSA-N
• XLogP: 5.73
• TPSA: 319.84 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 55
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1122.45
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[2-[2-[2-[2-[2-[2-[[(5S)-8-carboxy-5-[[3-[[(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoyl]amino]-3-methyl-2-oxobutyl]amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanoic acid?

The IUPAC name of (2R)-2-[3-[2-[2-[2-[2-[2-[2-[[(5S)-8-carboxy-5-[[3-[[(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoyl]amino]-3-methyl-2-oxobutyl]amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanoic acid (CID 158950911) is (2R)-2-[3-[2-[2-[2-[2-[2-[2-[[(5S)-8-carboxy-5-[[3-[[(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoyl]amino]-3-methyl-2-oxobutyl]amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanoic acid.

What is the SMILES notation for (2R)-2-[3-[2-[2-[2-[2-[2-[2-[[(5S)-8-carboxy-5-[[3-[[(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoyl]amino]-3-methyl-2-oxobutyl]amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanoic acid?

The canonical SMILES for (2R)-2-[3-[2-[2-[2-[2-[2-[2-[[(5S)-8-carboxy-5-[[3-[[(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoyl]amino]-3-methyl-2-oxobutyl]amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanoic acid is CCCCCCCCCCCCCCCCCC(=O)C[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](NCC(=O)C(C)(C)NC(=O)[C@@H](C)Cc1cnc[nH]1)C(=O)CCC(=O)O)C(=O)O.

What is the InChIKey of (2R)-2-[3-[2-[2-[2-[2-[2-[2-[[(5S)-8-carboxy-5-[[3-[[(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoyl]amino]-3-methyl-2-oxobutyl]amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanoic acid?

The InChIKey is JLKKWYHRWFYNFP-VVQUBFBXSA-N. The full InChI is InChI=1S/C57H99N7O15/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-47(65)38-45(56(74)75)24-26-51(68)60-29-31-76-33-36-79-42-53(70)61-30-32-77-34-35-78-41-52(69)59-28-21-20-23-48(49(66)25-27-54(71)72)62-40-50(67)57(3,4)64-55(73)44(2)37-46-39-58-43-63-46/h39,43-45,48,62H,5-38,40-42H2,1-4H3,(H,58,63)(H,59,69)(H,60,68)(H,61,70)(H,64,73)(H,71,72)(H,74,75)/t44-,45+,48-/m0/s1.

What are the key properties of (2R)-2-[3-[2-[2-[2-[2-[2-[2-[[(5S)-8-carboxy-5-[[3-[[(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoyl]amino]-3-methyl-2-oxobutyl]amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanoic acid?

(2R)-2-[3-[2-[2-[2-[2-[2-[2-[[(5S)-8-carboxy-5-[[3-[[(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoyl]amino]-3-methyl-2-oxobutyl]amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanoic acid has a molecular weight of 1122.45 g/mol, XLogP of 5.73, 55 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-[2-[2-[2-[2-[2-[2-[[(5S)-8-carboxy-5-[[3-[[(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoyl]amino]-3-methyl-2-oxobutyl]amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanoic acid is sourced from PubChem (CID 158950911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).