2-[[2-[[(2S)-2-[4-[[(2S,3S)-4-[[4-[[(2S)-1-[[2-(carboxymethylamino)-2-oxoethyl]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]acetyl]amino]acetic acid

C82H138N12O38 — CID 171782450

About 2-[[2-[[(2S)-2-[4-[[(2S,3S)-4-[[4-[[(2S)-1-[[2-(carboxymethylamino)-2-oxoethyl]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]acetyl]amino]acetic acid

2-[[2-[[(2S)-2-[4-[[(2S,3S)-4-[[4-[[(2S)-1-[[2-(carboxymethylamino)-2-oxoethyl]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]acetyl]amino]acetic acid (PubChem CID 171782450) has the molecular formula C82H138N12O38 and a molecular weight of 1900.05 g/mol. Its IUPAC name is 2-[[2-[[(2S)-2-[4-[[(2S,3S)-4-[[4-[[(2S)-1-[[2-(carboxymethylamino)-2-oxoethyl]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]acetyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[(2S)-2-[4-[[(2S,3S)-4-[[4-[[(2S)-1-[[2-(carboxymethylamino)-2-oxoethyl]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]acetyl]amino]acetic acid
• PubChem CID: 171782450
• Molecular Formula: C82H138N12O38
• Molecular Weight: 1900.05 g/mol
• Exact Mass: 1898.92
• IUPAC Name: 2-[[2-[[(2S)-2-[4-[[(2S,3S)-4-[[4-[[(2S)-1-[[2-(carboxymethylamino)-2-oxoethyl]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]acetyl]amino]acetic 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)NCC(=O)NCC(=O)O)N1C(=O)C=CC1=O)N1C(=O)C=CC1=O)C(=O)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C82H138N12O38/c1-113-21-23-115-25-27-117-29-31-119-33-35-121-37-39-123-41-43-125-45-47-127-49-51-129-53-55-131-61-69(99)83-17-5-3-9-63(79(109)89-57-67(97)87-59-75(105)106)91-65(95)11-7-19-85-81(111)77(93-71(101)13-14-72(93)102)78(94-73(103)15-16-74(94)104)82(112)86-20-8-12-66(96)92-64(80(110)90-58-68(98)88-60-76(107)108)10-4-6-18-84-70(100)62-132-56-54-130-52-50-128-48-46-126-44-42-124-40-38-122-36-34-120-32-30-118-28-26-116-24-22-114-2/h13-16,63-64,77-78H,3-12,17-62H2,1-2H3,(H,83,99)(H,84,100)(H,85,111)(H,86,112)(H,87,97)(H,88,98)(H,89,109)(H,90,110)(H,91,95)(H,92,96)(H,105,106)(H,107,108)/t63-,64-,77-,78-/m0/s1
• InChIKey: BHFBZAIPFAIMMG-FSLXRLCSSA-N
• XLogP: -6.87
• TPSA: 624.96 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 36
• Rotatable Bonds: 93
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1900.05
LogP ≤ 5	-6.87
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	36

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 2-[[2-[[(2S)-2-[4-[[(2S,3S)-4-[[4-[[(2S)-1-[[2-(carboxymethylamino)-2-oxoethyl]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]acetyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[(2S)-2-[4-[[(2S,3S)-4-[[4-[[(2S)-1-[[2-(carboxymethylamino)-2-oxoethyl]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]acetyl]amino]acetic acid (CID 171782450) is 2-[[2-[[(2S)-2-[4-[[(2S,3S)-4-[[4-[[(2S)-1-[[2-(carboxymethylamino)-2-oxoethyl]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]acetyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[[(2S)-2-[4-[[(2S,3S)-4-[[4-[[(2S)-1-[[2-(carboxymethylamino)-2-oxoethyl]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]acetyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[[(2S)-2-[4-[[(2S,3S)-4-[[4-[[(2S)-1-[[2-(carboxymethylamino)-2-oxoethyl]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]acetyl]amino]acetic 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)NCC(=O)NCC(=O)O)N1C(=O)C=CC1=O)N1C(=O)C=CC1=O)C(=O)NCC(=O)NCC(=O)O.

What is the InChIKey of 2-[[2-[[(2S)-2-[4-[[(2S,3S)-4-[[4-[[(2S)-1-[[2-(carboxymethylamino)-2-oxoethyl]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]acetyl]amino]acetic acid?

The InChIKey is BHFBZAIPFAIMMG-FSLXRLCSSA-N. The full InChI is InChI=1S/C82H138N12O38/c1-113-21-23-115-25-27-117-29-31-119-33-35-121-37-39-123-41-43-125-45-47-127-49-51-129-53-55-131-61-69(99)83-17-5-3-9-63(79(109)89-57-67(97)87-59-75(105)106)91-65(95)11-7-19-85-81(111)77(93-71(101)13-14-72(93)102)78(94-73(103)15-16-74(94)104)82(112)86-20-8-12-66(96)92-64(80(110)90-58-68(98)88-60-76(107)108)10-4-6-18-84-70(100)62-132-56-54-130-52-50-128-48-46-126-44-42-124-40-38-122-36-34-120-32-30-118-28-26-116-24-22-114-2/h13-16,63-64,77-78H,3-12,17-62H2,1-2H3,(H,83,99)(H,84,100)(H,85,111)(H,86,112)(H,87,97)(H,88,98)(H,89,109)(H,90,110)(H,91,95)(H,92,96)(H,105,106)(H,107,108)/t63-,64-,77-,78-/m0/s1.

What are the key properties of 2-[[2-[[(2S)-2-[4-[[(2S,3S)-4-[[4-[[(2S)-1-[[2-(carboxymethylamino)-2-oxoethyl]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]acetyl]amino]acetic acid?

2-[[2-[[(2S)-2-[4-[[(2S,3S)-4-[[4-[[(2S)-1-[[2-(carboxymethylamino)-2-oxoethyl]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]acetyl]amino]acetic acid has a molecular weight of 1900.05 g/mol, XLogP of -6.87, 93 rotatable bonds, 12 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[(2S)-2-[4-[[(2S,3S)-4-[[4-[[(2S)-1-[[2-(carboxymethylamino)-2-oxoethyl]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]acetyl]amino]acetic acid is sourced from PubChem (CID 171782450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).