(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-[[2-[3-[4-[[3-[2-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]methyl]triazol-1-yl]propoxy]-5-acetylbenzoyl]amino]-1-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-amino-5-oxopentanoic acid

C88H124N16O28 — CID 87438710

About (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-[[2-[3-[4-[[3-[2-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]methyl]triazol-1-yl]propoxy]-5-acetylbenzoyl]amino]-1-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-amino-5-oxopentanoic acid

(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-[[2-[3-[4-[[3-[2-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]methyl]triazol-1-yl]propoxy]-5-acetylbenzoyl]amino]-1-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-amino-5-oxopentanoic acid (PubChem CID 87438710) has the molecular formula C88H124N16O28 and a molecular weight of 1854.04 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-[[2-[3-[4-[[3-[2-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]methyl]triazol-1-yl]propoxy]-5-acetylbenzoyl]amino]-1-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-amino-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-[[2-[3-[4-[[3-[2-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]methyl]triazol-1-yl]propoxy]-5-acetylbenzoyl]amino]-1-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-amino-5-oxopentanoic acid
• PubChem CID: 87438710
• Molecular Formula: C88H124N16O28
• Molecular Weight: 1854.04 g/mol
• Exact Mass: 1852.88
• IUPAC Name: (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-[[2-[3-[4-[[3-[2-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]methyl]triazol-1-yl]propoxy]-5-acetylbenzoyl]amino]-1-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-amino-5-oxopentanoic acid
• SMILES: CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c1cccc(OCc2cn(CCCOc3ccc(C(C)=O)cc3C(=O)NCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCC(=O)O)C(N)=O)nn2)c1
• InChI: InChI=1S/C88H124N16O28/c1-56(2)47-69(98-85(120)71(49-60-17-9-6-10-18-60)100-86(121)70(48-59-15-7-5-8-16-59)99-83(118)68(24-27-77(110)111)96-87(122)72(52-75(90)107)101-88(123)73(53-78(112)113)97-82(117)66(89)23-26-76(108)109)84(119)95-67(79(91)114)21-11-12-28-93-81(116)65-51-61(57(3)105)22-25-74(65)131-32-14-31-104-54-63(102-103-104)55-132-64-20-13-19-62(50-64)80(115)94-30-34-125-36-38-127-40-42-129-44-46-130-45-43-128-41-39-126-37-35-124-33-29-92-58(4)106/h5-10,13,15-20,22,25,50-51,54,56,66-73H,11-12,14,21,23-24,26-49,52-53,55,89H2,1-4H3,(H2,90,107)(H2,91,114)(H,92,106)(H,93,116)(H,94,115)(H,95,119)(H,96,122)(H,97,117)(H,98,120)(H,99,118)(H,100,121)(H,101,123)(H,108,109)(H,110,111)(H,112,113)/t66-,67-,68-,69-,70-,71-,72-,73-/m0/s1
• InChIKey: KQXRGUWMEPDSHA-CAPMYFLCSA-N
• XLogP: -0.77
• TPSA: 645.95 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 29
• Rotatable Bonds: 71
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1854.04
LogP ≤ 5	-0.77
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-[[2-[3-[4-[[3-[2-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]methyl]triazol-1-yl]propoxy]-5-acetylbenzoyl]amino]-1-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-amino-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-[[2-[3-[4-[[3-[2-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]methyl]triazol-1-yl]propoxy]-5-acetylbenzoyl]amino]-1-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-amino-5-oxopentanoic acid (CID 87438710) is (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-[[2-[3-[4-[[3-[2-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]methyl]triazol-1-yl]propoxy]-5-acetylbenzoyl]amino]-1-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-amino-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-[[2-[3-[4-[[3-[2-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]methyl]triazol-1-yl]propoxy]-5-acetylbenzoyl]amino]-1-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-amino-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-[[2-[3-[4-[[3-[2-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]methyl]triazol-1-yl]propoxy]-5-acetylbenzoyl]amino]-1-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-amino-5-oxopentanoic acid is CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c1cccc(OCc2cn(CCCOc3ccc(C(C)=O)cc3C(=O)NCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCC(=O)O)C(N)=O)nn2)c1.

What is the InChIKey of (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-[[2-[3-[4-[[3-[2-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]methyl]triazol-1-yl]propoxy]-5-acetylbenzoyl]amino]-1-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-amino-5-oxopentanoic acid?

The InChIKey is KQXRGUWMEPDSHA-CAPMYFLCSA-N. The full InChI is InChI=1S/C88H124N16O28/c1-56(2)47-69(98-85(120)71(49-60-17-9-6-10-18-60)100-86(121)70(48-59-15-7-5-8-16-59)99-83(118)68(24-27-77(110)111)96-87(122)72(52-75(90)107)101-88(123)73(53-78(112)113)97-82(117)66(89)23-26-76(108)109)84(119)95-67(79(91)114)21-11-12-28-93-81(116)65-51-61(57(3)105)22-25-74(65)131-32-14-31-104-54-63(102-103-104)55-132-64-20-13-19-62(50-64)80(115)94-30-34-125-36-38-127-40-42-129-44-46-130-45-43-128-41-39-126-37-35-124-33-29-92-58(4)106/h5-10,13,15-20,22,25,50-51,54,56,66-73H,11-12,14,21,23-24,26-49,52-53,55,89H2,1-4H3,(H2,90,107)(H2,91,114)(H,92,106)(H,93,116)(H,94,115)(H,95,119)(H,96,122)(H,97,117)(H,98,120)(H,99,118)(H,100,121)(H,101,123)(H,108,109)(H,110,111)(H,112,113)/t66-,67-,68-,69-,70-,71-,72-,73-/m0/s1.

What are the key properties of (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-[[2-[3-[4-[[3-[2-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]methyl]triazol-1-yl]propoxy]-5-acetylbenzoyl]amino]-1-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-amino-5-oxopentanoic acid?

(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-[[2-[3-[4-[[3-[2-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]methyl]triazol-1-yl]propoxy]-5-acetylbenzoyl]amino]-1-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-amino-5-oxopentanoic acid has a molecular weight of 1854.04 g/mol, XLogP of -0.77, 71 rotatable bonds, 16 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-[[2-[3-[4-[[3-[2-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]methyl]triazol-1-yl]propoxy]-5-acetylbenzoyl]amino]-1-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-amino-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-amino-5-oxopentanoic acid is sourced from PubChem (CID 87438710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).