(2S)-2-[[2-[4-[[(2S)-2-[4-[[(2S,3S)-4-[[4-[[(2S)-1-[[4-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-4-oxobutyl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]amino]-2,3-bis(2,5-dioxopyrrol-1-yl)-4-oxobutanoyl]amino]butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]butanoylamino]acetyl]amino]propanoic acid

C92H156N14O40 — CID 172551238

About (2S)-2-[[2-[4-[[(2S)-2-[4-[[(2S,3S)-4-[[4-[[(2S)-1-[[4-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-4-oxobutyl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]amino]-2,3-bis(2,5-dioxopyrrol-1-yl)-4-oxobutanoyl]amino]butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]butanoylamino]acetyl]amino]propanoic acid

(2S)-2-[[2-[4-[[(2S)-2-[4-[[(2S,3S)-4-[[4-[[(2S)-1-[[4-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-4-oxobutyl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]amino]-2,3-bis(2,5-dioxopyrrol-1-yl)-4-oxobutanoyl]amino]butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]butanoylamino]acetyl]amino]propanoic acid (PubChem CID 172551238) has the molecular formula C92H156N14O40 and a molecular weight of 2098.32 g/mol. Its IUPAC name is (2S)-2-[[2-[4-[[(2S)-2-[4-[[(2S,3S)-4-[[4-[[(2S)-1-[[4-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-4-oxobutyl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]amino]-2,3-bis(2,5-dioxopyrrol-1-yl)-4-oxobutanoyl]amino]butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]butanoylamino]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[4-[[(2S)-2-[4-[[(2S,3S)-4-[[4-[[(2S)-1-[[4-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-4-oxobutyl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]amino]-2,3-bis(2,5-dioxopyrrol-1-yl)-4-oxobutanoyl]amino]butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]butanoylamino]acetyl]amino]propanoic acid
• PubChem CID: 172551238
• Molecular Formula: C92H156N14O40
• Molecular Weight: 2098.32 g/mol
• Exact Mass: 2097.06
• IUPAC Name: (2S)-2-[[2-[4-[[(2S)-2-[4-[[(2S,3S)-4-[[4-[[(2S)-1-[[4-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-4-oxobutyl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]amino]-2,3-bis(2,5-dioxopyrrol-1-yl)-4-oxobutanoyl]amino]butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]butanoylamino]acetyl]amino]propanoic acid
• SMILES: COCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)NCCCC[C@H](NC(=O)CCCNC(=O)[C@H]([C@@H](C(=O)NCCCC(=O)N[C@@H](CCCCNC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOCCOC)C(=O)NCCCC(=O)NCC(=O)N[C@@H](C)C(=O)O)N1C(=O)C=CC1=O)N1C(=O)C=CC1=O)C(=O)NCCCC(=O)NCC(=O)N[C@@H](C)C(=O)O
• InChI: InChI=1S/C92H156N14O40/c1-69(91(123)124)101-77(111)65-99-73(107)15-9-25-95-87(119)71(13-5-7-23-93-79(113)67-145-63-61-143-59-57-141-55-53-139-51-49-137-47-45-135-43-41-133-39-37-131-35-33-129-31-29-127-3)103-75(109)17-11-27-97-89(121)85(105-81(115)19-20-82(105)116)86(106-83(117)21-22-84(106)118)90(122)98-28-12-18-76(110)104-72(88(120)96-26-10-16-74(108)100-66-78(112)102-70(2)92(125)126)14-6-8-24-94-80(114)68-146-64-62-144-60-58-142-56-54-140-52-50-138-48-46-136-44-42-134-40-38-132-36-34-130-32-30-128-4/h19-22,69-72,85-86H,5-18,23-68H2,1-4H3,(H,93,113)(H,94,114)(H,95,119)(H,96,120)(H,97,121)(H,98,122)(H,99,107)(H,100,108)(H,101,111)(H,102,112)(H,103,109)(H,104,110)(H,123,124)(H,125,126)/t69-,70-,71-,72-,85-,86-/m0/s1
• InChIKey: HIHGGOIGGDOAFQ-QRKPVLCESA-N
• XLogP: -6.30
• TPSA: 683.16 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 38
• Rotatable Bonds: 101
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2098.32
LogP ≤ 5	-6.30
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[4-[[(2S)-2-[4-[[(2S,3S)-4-[[4-[[(2S)-1-[[4-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-4-oxobutyl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]amino]-2,3-bis(2,5-dioxopyrrol-1-yl)-4-oxobutanoyl]amino]butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]butanoylamino]acetyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[2-[4-[[(2S)-2-[4-[[(2S,3S)-4-[[4-[[(2S)-1-[[4-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-4-oxobutyl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]amino]-2,3-bis(2,5-dioxopyrrol-1-yl)-4-oxobutanoyl]amino]butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]butanoylamino]acetyl]amino]propanoic acid (CID 172551238) is (2S)-2-[[2-[4-[[(2S)-2-[4-[[(2S,3S)-4-[[4-[[(2S)-1-[[4-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-4-oxobutyl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]amino]-2,3-bis(2,5-dioxopyrrol-1-yl)-4-oxobutanoyl]amino]butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]butanoylamino]acetyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[2-[4-[[(2S)-2-[4-[[(2S,3S)-4-[[4-[[(2S)-1-[[4-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-4-oxobutyl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]amino]-2,3-bis(2,5-dioxopyrrol-1-yl)-4-oxobutanoyl]amino]butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]butanoylamino]acetyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[2-[4-[[(2S)-2-[4-[[(2S,3S)-4-[[4-[[(2S)-1-[[4-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-4-oxobutyl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]amino]-2,3-bis(2,5-dioxopyrrol-1-yl)-4-oxobutanoyl]amino]butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]butanoylamino]acetyl]amino]propanoic acid is COCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)NCCCC[C@H](NC(=O)CCCNC(=O)[C@H]([C@@H](C(=O)NCCCC(=O)N[C@@H](CCCCNC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOCCOC)C(=O)NCCCC(=O)NCC(=O)N[C@@H](C)C(=O)O)N1C(=O)C=CC1=O)N1C(=O)C=CC1=O)C(=O)NCCCC(=O)NCC(=O)N[C@@H](C)C(=O)O.

What is the InChIKey of (2S)-2-[[2-[4-[[(2S)-2-[4-[[(2S,3S)-4-[[4-[[(2S)-1-[[4-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-4-oxobutyl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]amino]-2,3-bis(2,5-dioxopyrrol-1-yl)-4-oxobutanoyl]amino]butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]butanoylamino]acetyl]amino]propanoic acid?

The InChIKey is HIHGGOIGGDOAFQ-QRKPVLCESA-N. The full InChI is InChI=1S/C92H156N14O40/c1-69(91(123)124)101-77(111)65-99-73(107)15-9-25-95-87(119)71(13-5-7-23-93-79(113)67-145-63-61-143-59-57-141-55-53-139-51-49-137-47-45-135-43-41-133-39-37-131-35-33-129-31-29-127-3)103-75(109)17-11-27-97-89(121)85(105-81(115)19-20-82(105)116)86(106-83(117)21-22-84(106)118)90(122)98-28-12-18-76(110)104-72(88(120)96-26-10-16-74(108)100-66-78(112)102-70(2)92(125)126)14-6-8-24-94-80(114)68-146-64-62-144-60-58-142-56-54-140-52-50-138-48-46-136-44-42-134-40-38-132-36-34-130-32-30-128-4/h19-22,69-72,85-86H,5-18,23-68H2,1-4H3,(H,93,113)(H,94,114)(H,95,119)(H,96,120)(H,97,121)(H,98,122)(H,99,107)(H,100,108)(H,101,111)(H,102,112)(H,103,109)(H,104,110)(H,123,124)(H,125,126)/t69-,70-,71-,72-,85-,86-/m0/s1.

What are the key properties of (2S)-2-[[2-[4-[[(2S)-2-[4-[[(2S,3S)-4-[[4-[[(2S)-1-[[4-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-4-oxobutyl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]amino]-2,3-bis(2,5-dioxopyrrol-1-yl)-4-oxobutanoyl]amino]butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]butanoylamino]acetyl]amino]propanoic acid?

(2S)-2-[[2-[4-[[(2S)-2-[4-[[(2S,3S)-4-[[4-[[(2S)-1-[[4-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-4-oxobutyl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]amino]-2,3-bis(2,5-dioxopyrrol-1-yl)-4-oxobutanoyl]amino]butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]butanoylamino]acetyl]amino]propanoic acid has a molecular weight of 2098.32 g/mol, XLogP of -6.30, 101 rotatable bonds, 14 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[4-[[(2S)-2-[4-[[(2S,3S)-4-[[4-[[(2S)-1-[[4-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-4-oxobutyl]amino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]amino]-2,3-bis(2,5-dioxopyrrol-1-yl)-4-oxobutanoyl]amino]butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]butanoylamino]acetyl]amino]propanoic acid is sourced from PubChem (CID 172551238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).