(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-6-[[4-[[2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid

C82H143N15O14S — CID 78323286

About (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-6-[[4-[[2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-6-[[4-[[2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid (PubChem CID 78323286) has the molecular formula C82H143N15O14S and a molecular weight of 1595.20 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-6-[[4-[[2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-6-[[4-[[2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
• PubChem CID: 78323286
• Molecular Formula: C82H143N15O14S
• Molecular Weight: 1595.20 g/mol
• Exact Mass: 1594.07
• IUPAC Name: (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-6-[[4-[[2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)OCC(CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(=O)c1ccc(Cn2c(=O)[nH]c3cnc(NCCCC)nc32)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C82H143N15O14S/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-44-71(99)110-58-63(111-72(100)45-31-29-27-25-23-21-19-17-15-13-11-8-5-2)59-112-60-64(86)75(102)94-70(57-98)79(106)92-65(40-32-36-50-83)76(103)91-67(77(104)90-66(41-33-37-51-84)78(105)93-68(80(107)108)43-34-38-52-85)42-35-39-54-87-74(101)62-48-46-61(47-49-62)56-97-73-69(95-82(97)109)55-89-81(96-73)88-53-9-6-3/h46-49,55,63-68,70,98H,4-45,50-54,56-60,83-86H2,1-3H3,(H,87,101)(H,90,104)(H,91,103)(H,92,106)(H,93,105)(H,94,102)(H,95,109)(H,107,108)(H,88,89,96)/t63?,64-,65-,66-,67-,68-,70-/m0/s1
• InChIKey: CBJRUBZYWIBTQP-NQKNKHOESA-N
• XLogP: 9.65
• TPSA: 464.41 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 22
• Rotatable Bonds: 71
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1595.20
LogP ≤ 5	9.65
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-6-[[4-[[2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-6-[[4-[[2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid (CID 78323286) is (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-6-[[4-[[2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-6-[[4-[[2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-6-[[4-[[2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid is CCCCCCCCCCCCCCCC(=O)OCC(CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(=O)c1ccc(Cn2c(=O)[nH]c3cnc(NCCCC)nc32)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-6-[[4-[[2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid?

The InChIKey is CBJRUBZYWIBTQP-NQKNKHOESA-N. The full InChI is InChI=1S/C82H143N15O14S/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-44-71(99)110-58-63(111-72(100)45-31-29-27-25-23-21-19-17-15-13-11-8-5-2)59-112-60-64(86)75(102)94-70(57-98)79(106)92-65(40-32-36-50-83)76(103)91-67(77(104)90-66(41-33-37-51-84)78(105)93-68(80(107)108)43-34-38-52-85)42-35-39-54-87-74(101)62-48-46-61(47-49-62)56-97-73-69(95-82(97)109)55-89-81(96-73)88-53-9-6-3/h46-49,55,63-68,70,98H,4-45,50-54,56-60,83-86H2,1-3H3,(H,87,101)(H,90,104)(H,91,103)(H,92,106)(H,93,105)(H,94,102)(H,95,109)(H,107,108)(H,88,89,96)/t63?,64-,65-,66-,67-,68-,70-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-6-[[4-[[2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-6-[[4-[[2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid has a molecular weight of 1595.20 g/mol, XLogP of 9.65, 71 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-6-[[4-[[2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid is sourced from PubChem (CID 78323286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).