(2S)-2-[(1,1-dioxo-1-benzothiophen-2-yl)methoxycarbonylamino]-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid

C59H97N5O18S — CID 171512675

About (2S)-2-[(1,1-dioxo-1-benzothiophen-2-yl)methoxycarbonylamino]-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid

(2S)-2-[(1,1-dioxo-1-benzothiophen-2-yl)methoxycarbonylamino]-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid (PubChem CID 171512675) has the molecular formula C59H97N5O18S and a molecular weight of 1196.51 g/mol. Its IUPAC name is (2S)-2-[(1,1-dioxo-1-benzothiophen-2-yl)methoxycarbonylamino]-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(1,1-dioxo-1-benzothiophen-2-yl)methoxycarbonylamino]-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid
• PubChem CID: 171512675
• Molecular Formula: C59H97N5O18S
• Molecular Weight: 1196.51 g/mol
• Exact Mass: 1195.65
• IUPAC Name: (2S)-2-[(1,1-dioxo-1-benzothiophen-2-yl)methoxycarbonylamino]-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid
• SMILES: CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](NC(=O)OCC1=Cc2ccccc2S1(=O)=O)C(=O)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C59H97N5O18S/c1-58(2,3)81-54(69)29-20-18-16-14-12-10-8-7-9-11-13-15-17-19-28-51(66)63-48(56(72)82-59(4,5)6)30-31-50(65)61-33-35-76-37-40-79-44-53(68)62-34-36-77-38-39-78-43-52(67)60-32-24-23-26-47(55(70)71)64-57(73)80-42-46-41-45-25-21-22-27-49(45)83(46,74)75/h21-22,25,27,41,47-48H,7-20,23-24,26,28-40,42-44H2,1-6H3,(H,60,67)(H,61,65)(H,62,68)(H,63,66)(H,64,73)(H,70,71)/t47-,48-/m0/s1
• InChIKey: HLMZKKJTPZBDEY-CRKOEVGVSA-N
• XLogP: 6.77
• TPSA: 315.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 47
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1196.51
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1,1-dioxo-1-benzothiophen-2-yl)methoxycarbonylamino]-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid?

The IUPAC name of (2S)-2-[(1,1-dioxo-1-benzothiophen-2-yl)methoxycarbonylamino]-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid (CID 171512675) is (2S)-2-[(1,1-dioxo-1-benzothiophen-2-yl)methoxycarbonylamino]-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-2-[(1,1-dioxo-1-benzothiophen-2-yl)methoxycarbonylamino]-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid?

The canonical SMILES for (2S)-2-[(1,1-dioxo-1-benzothiophen-2-yl)methoxycarbonylamino]-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid is CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](NC(=O)OCC1=Cc2ccccc2S1(=O)=O)C(=O)O)C(=O)OC(C)(C)C.

What is the InChIKey of (2S)-2-[(1,1-dioxo-1-benzothiophen-2-yl)methoxycarbonylamino]-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid?

The InChIKey is HLMZKKJTPZBDEY-CRKOEVGVSA-N. The full InChI is InChI=1S/C59H97N5O18S/c1-58(2,3)81-54(69)29-20-18-16-14-12-10-8-7-9-11-13-15-17-19-28-51(66)63-48(56(72)82-59(4,5)6)30-31-50(65)61-33-35-76-37-40-79-44-53(68)62-34-36-77-38-39-78-43-52(67)60-32-24-23-26-47(55(70)71)64-57(73)80-42-46-41-45-25-21-22-27-49(45)83(46,74)75/h21-22,25,27,41,47-48H,7-20,23-24,26,28-40,42-44H2,1-6H3,(H,60,67)(H,61,65)(H,62,68)(H,63,66)(H,64,73)(H,70,71)/t47-,48-/m0/s1.

What are the key properties of (2S)-2-[(1,1-dioxo-1-benzothiophen-2-yl)methoxycarbonylamino]-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid?

(2S)-2-[(1,1-dioxo-1-benzothiophen-2-yl)methoxycarbonylamino]-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid has a molecular weight of 1196.51 g/mol, XLogP of 6.77, 47 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(1,1-dioxo-1-benzothiophen-2-yl)methoxycarbonylamino]-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid is sourced from PubChem (CID 171512675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).