3-[[(2S)-2-[[4-[[(2S)-1-(2-carboxyethylamino)-6-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-2,3-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoyl]amino]-6-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoic acid

C76H128N10O34 — CID 163282816

About 3-[[(2S)-2-[[4-[[(2S)-1-(2-carboxyethylamino)-6-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-2,3-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoyl]amino]-6-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoic acid

3-[[(2S)-2-[[4-[[(2S)-1-(2-carboxyethylamino)-6-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-2,3-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoyl]amino]-6-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoic acid (PubChem CID 163282816) has the molecular formula C76H128N10O34 and a molecular weight of 1725.90 g/mol. Its IUPAC name is 3-[[(2S)-2-[[4-[[(2S)-1-(2-carboxyethylamino)-6-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-2,3-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoyl]amino]-6-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[(2S)-2-[[4-[[(2S)-1-(2-carboxyethylamino)-6-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-2,3-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoyl]amino]-6-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoic acid
• PubChem CID: 163282816
• Molecular Formula: C76H128N10O34
• Molecular Weight: 1725.90 g/mol
• Exact Mass: 1724.86
• IUPAC Name: 3-[[(2S)-2-[[4-[[(2S)-1-(2-carboxyethylamino)-6-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-2,3-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoyl]amino]-6-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoic acid
• SMILES: COCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)C(NC(=O)CCN1C(=O)C=CC1=O)C(NC(=O)CCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOC)C(=O)NCCC(=O)O)C(=O)NCCC(=O)O
• InChI: InChI=1S/C76H128N10O34/c1-103-27-29-107-35-37-111-43-45-115-51-53-119-57-55-117-49-47-113-41-39-109-33-31-105-25-17-61(87)77-19-5-3-7-59(73(99)79-21-13-69(95)96)81-75(101)71(83-63(89)15-23-85-65(91)9-10-66(85)92)72(84-64(90)16-24-86-67(93)11-12-68(86)94)76(102)82-60(74(100)80-22-14-70(97)98)8-4-6-20-78-62(88)18-26-106-32-34-110-40-42-114-48-50-118-56-58-120-54-52-116-46-44-112-38-36-108-30-28-104-2/h9-12,59-60,71-72H,3-8,13-58H2,1-2H3,(H,77,87)(H,78,88)(H,79,99)(H,80,100)(H,81,101)(H,82,102)(H,83,89)(H,84,90)(H,95,96)(H,97,98)/t59-,60-,71?,72?/m0/s1
• InChIKey: XLVIAYXWCDJVIT-JAVIUDGRSA-N
• XLogP: -4.35
• TPSA: 548.30 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 32
• Rotatable Bonds: 85
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1725.90
LogP ≤ 5	-4.35
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	32

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 3-[[(2S)-2-[[4-[[(2S)-1-(2-carboxyethylamino)-6-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-2,3-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoyl]amino]-6-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoic acid?

The IUPAC name of 3-[[(2S)-2-[[4-[[(2S)-1-(2-carboxyethylamino)-6-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-2,3-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoyl]amino]-6-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoic acid (CID 163282816) is 3-[[(2S)-2-[[4-[[(2S)-1-(2-carboxyethylamino)-6-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-2,3-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoyl]amino]-6-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoic acid.

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

The canonical SMILES for 3-[[(2S)-2-[[4-[[(2S)-1-(2-carboxyethylamino)-6-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-2,3-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoyl]amino]-6-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoic acid is COCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)C(NC(=O)CCN1C(=O)C=CC1=O)C(NC(=O)CCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOC)C(=O)NCCC(=O)O)C(=O)NCCC(=O)O.

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

The InChIKey is XLVIAYXWCDJVIT-JAVIUDGRSA-N. The full InChI is InChI=1S/C76H128N10O34/c1-103-27-29-107-35-37-111-43-45-115-51-53-119-57-55-117-49-47-113-41-39-109-33-31-105-25-17-61(87)77-19-5-3-7-59(73(99)79-21-13-69(95)96)81-75(101)71(83-63(89)15-23-85-65(91)9-10-66(85)92)72(84-64(90)16-24-86-67(93)11-12-68(86)94)76(102)82-60(74(100)80-22-14-70(97)98)8-4-6-20-78-62(88)18-26-106-32-34-110-40-42-114-48-50-118-56-58-120-54-52-116-46-44-112-38-36-108-30-28-104-2/h9-12,59-60,71-72H,3-8,13-58H2,1-2H3,(H,77,87)(H,78,88)(H,79,99)(H,80,100)(H,81,101)(H,82,102)(H,83,89)(H,84,90)(H,95,96)(H,97,98)/t59-,60-,71?,72?/m0/s1.

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

3-[[(2S)-2-[[4-[[(2S)-1-(2-carboxyethylamino)-6-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-2,3-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoyl]amino]-6-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoic acid has a molecular weight of 1725.90 g/mol, XLogP of -4.35, 85 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-2-[[4-[[(2S)-1-(2-carboxyethylamino)-6-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-2,3-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoyl]amino]-6-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoic acid is sourced from PubChem (CID 163282816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).