[(3R)-1-[(2R)-3-[hydroxy-[2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethoxy]phosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate

C57H101N4O10P — CID 25158820

About [(3R)-1-[(2R)-3-[hydroxy-[2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethoxy]phosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate

[(3R)-1-[(2R)-3-[hydroxy-[2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethoxy]phosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate (PubChem CID 25158820) has the molecular formula C57H101N4O10P and a molecular weight of 1033.43 g/mol. Its IUPAC name is [(3R)-1-[(2R)-3-[hydroxy-[2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethoxy]phosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate.

Molecular Properties

• Compound Name: [(3R)-1-[(2R)-3-[hydroxy-[2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethoxy]phosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate
• PubChem CID: 25158820
• Molecular Formula: C57H101N4O10P
• Molecular Weight: 1033.43 g/mol
• Exact Mass: 1032.73
• IUPAC Name: [(3R)-1-[(2R)-3-[hydroxy-[2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethoxy]phosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate
• SMILES: CCCCCCCCCCCCCC(=O)N[C@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)COP(=O)(O)OCCNC(=O)[C@@H](NC(=O)Cc1c[nH]c2ccccc12)[C@@H](C)CC
• InChI: InChI=1S/C57H101N4O10P/c1-6-10-13-16-18-20-21-23-24-27-30-37-53(62)60-49(45-68-41-39-50(34-29-26-15-12-8-3)71-55(64)38-31-28-25-22-19-17-14-11-7-2)46-70-72(66,67)69-42-40-58-57(65)56(47(5)9-4)61-54(63)43-48-44-59-52-36-33-32-35-51(48)52/h32-33,35-36,44,47,49-50,56,59H,6-31,34,37-43,45-46H2,1-5H3,(H,58,65)(H,60,62)(H,61,63)(H,66,67)/t47-,49+,50+,56-/m0/s1
• InChIKey: CJZCUIBKQGBCOY-XLPHBMFISA-N
• XLogP: 13.28
• TPSA: 194.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 48
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1033.43
LogP ≤ 5	13.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(2R)-3-[hydroxy-[2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethoxy]phosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate?

The IUPAC name of [(3R)-1-[(2R)-3-[hydroxy-[2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethoxy]phosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate (CID 25158820) is [(3R)-1-[(2R)-3-[hydroxy-[2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethoxy]phosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate.

What is the SMILES notation for [(3R)-1-[(2R)-3-[hydroxy-[2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethoxy]phosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate?

The canonical SMILES for [(3R)-1-[(2R)-3-[hydroxy-[2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethoxy]phosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate is CCCCCCCCCCCCCC(=O)N[C@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)COP(=O)(O)OCCNC(=O)[C@@H](NC(=O)Cc1c[nH]c2ccccc12)[C@@H](C)CC.

What is the InChIKey of [(3R)-1-[(2R)-3-[hydroxy-[2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethoxy]phosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate?

The InChIKey is CJZCUIBKQGBCOY-XLPHBMFISA-N. The full InChI is InChI=1S/C57H101N4O10P/c1-6-10-13-16-18-20-21-23-24-27-30-37-53(62)60-49(45-68-41-39-50(34-29-26-15-12-8-3)71-55(64)38-31-28-25-22-19-17-14-11-7-2)46-70-72(66,67)69-42-40-58-57(65)56(47(5)9-4)61-54(63)43-48-44-59-52-36-33-32-35-51(48)52/h32-33,35-36,44,47,49-50,56,59H,6-31,34,37-43,45-46H2,1-5H3,(H,58,65)(H,60,62)(H,61,63)(H,66,67)/t47-,49+,50+,56-/m0/s1.

What are the key properties of [(3R)-1-[(2R)-3-[hydroxy-[2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethoxy]phosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate?

[(3R)-1-[(2R)-3-[hydroxy-[2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethoxy]phosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate has a molecular weight of 1033.43 g/mol, XLogP of 13.28, 48 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[(2R)-3-[hydroxy-[2-[[(2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoyl]amino]ethoxy]phosphoryl]oxy-2-(tetradecanoylamino)propoxy]decan-3-yl] dodecanoate is sourced from PubChem (CID 25158820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).