(2S,4S,5R,6S)-6-[4-[[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]-2-[3-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid

C91H158N8O41 — CID 118034803

About (2S,4S,5R,6S)-6-[4-[[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]-2-[3-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid

(2S,4S,5R,6S)-6-[4-[[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]-2-[3-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 118034803) has the molecular formula C91H158N8O41 and a molecular weight of 2020.28 g/mol. Its IUPAC name is (2S,4S,5R,6S)-6-[4-[[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]-2-[3-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S,5R,6S)-6-[4-[[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]-2-[3-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 118034803
• Molecular Formula: C91H158N8O41
• Molecular Weight: 2020.28 g/mol
• Exact Mass: 2019.05
• IUPAC Name: (2S,4S,5R,6S)-6-[4-[[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]-2-[3-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid
• SMILES: COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)[C@H](CNC(=O)OC(C)(C)C)N1C(=O)C=CC1=O)C(=O)NCCC(=O)Nc1cc(COC(=O)N(C)[C@H](C(N)=O)C(C)C)ccc1O[C@@H]1O[C@H](C(=O)O)C[C@H](O)[C@H]1O
• InChI: InChI=1S/C91H158N8O41/c1-70(2)82(84(92)106)98(6)90(112)137-69-71-11-12-76(138-88-83(105)75(100)67-77(139-88)87(109)110)73(66-71)96-79(102)15-18-94-85(107)72(97-86(108)74(99-80(103)13-14-81(99)104)68-95-89(111)140-91(3,4)5)10-8-9-17-93-78(101)16-19-114-22-23-116-26-27-118-30-31-120-34-35-122-38-39-124-42-43-126-46-47-128-50-51-130-54-55-132-58-59-134-62-63-136-65-64-135-61-60-133-57-56-131-53-52-129-49-48-127-45-44-125-41-40-123-37-36-121-33-32-119-29-28-117-25-24-115-21-20-113-7/h11-14,66,70,72,74-75,77,82-83,88,100,105H,8-10,15-65,67-69H2,1-7H3,(H2,92,106)(H,93,101)(H,94,107)(H,95,111)(H,96,102)(H,97,108)(H,109,110)/t72-,74-,75-,77-,82-,83+,88+/m0/s1
• InChIKey: WKKFZGBCIMDDJM-MEWPNRFCSA-N
• XLogP: -0.48
• TPSA: 582.48 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 40
• Rotatable Bonds: 95
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2020.28
LogP ≤ 5	-0.48
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	40

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,4S,5R,6S)-6-[4-[[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]-2-[3-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,4S,5R,6S)-6-[4-[[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]-2-[3-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid (CID 118034803) is (2S,4S,5R,6S)-6-[4-[[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]-2-[3-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,4S,5R,6S)-6-[4-[[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]-2-[3-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,4S,5R,6S)-6-[4-[[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]-2-[3-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid is COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)[C@H](CNC(=O)OC(C)(C)C)N1C(=O)C=CC1=O)C(=O)NCCC(=O)Nc1cc(COC(=O)N(C)[C@H](C(N)=O)C(C)C)ccc1O[C@@H]1O[C@H](C(=O)O)C[C@H](O)[C@H]1O.

What is the InChIKey of (2S,4S,5R,6S)-6-[4-[[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]-2-[3-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid?

The InChIKey is WKKFZGBCIMDDJM-MEWPNRFCSA-N. The full InChI is InChI=1S/C91H158N8O41/c1-70(2)82(84(92)106)98(6)90(112)137-69-71-11-12-76(138-88-83(105)75(100)67-77(139-88)87(109)110)73(66-71)96-79(102)15-18-94-85(107)72(97-86(108)74(99-80(103)13-14-81(99)104)68-95-89(111)140-91(3,4)5)10-8-9-17-93-78(101)16-19-114-22-23-116-26-27-118-30-31-120-34-35-122-38-39-124-42-43-126-46-47-128-50-51-130-54-55-132-58-59-134-62-63-136-65-64-135-61-60-133-57-56-131-53-52-129-49-48-127-45-44-125-41-40-123-37-36-121-33-32-119-29-28-117-25-24-115-21-20-113-7/h11-14,66,70,72,74-75,77,82-83,88,100,105H,8-10,15-65,67-69H2,1-7H3,(H2,92,106)(H,93,101)(H,94,107)(H,95,111)(H,96,102)(H,97,108)(H,109,110)/t72-,74-,75-,77-,82-,83+,88+/m0/s1.

What are the key properties of (2S,4S,5R,6S)-6-[4-[[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]-2-[3-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid?

(2S,4S,5R,6S)-6-[4-[[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]-2-[3-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 2020.28 g/mol, XLogP of -0.48, 95 rotatable bonds, 9 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5R,6S)-6-[4-[[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]-2-[3-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoylamino]phenoxy]-4,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 118034803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).