3-[2-[3-[2-[4-[3-[2-[[4-(anthracen-9-ylmethoxycarbonylamino)butanoylamino]methyl]-2-ethylbutoxy]propanoylamino]butanoylamino]-3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid

C86H129N7O39 — CID 129192047

About 3-[2-[3-[2-[4-[3-[2-[[4-(anthracen-9-ylmethoxycarbonylamino)butanoylamino]methyl]-2-ethylbutoxy]propanoylamino]butanoylamino]-3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid

3-[2-[3-[2-[4-[3-[2-[[4-(anthracen-9-ylmethoxycarbonylamino)butanoylamino]methyl]-2-ethylbutoxy]propanoylamino]butanoylamino]-3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid (PubChem CID 129192047) has the molecular formula C86H129N7O39 and a molecular weight of 1884.99 g/mol. Its IUPAC name is 3-[2-[3-[2-[4-[3-[2-[[4-(anthracen-9-ylmethoxycarbonylamino)butanoylamino]methyl]-2-ethylbutoxy]propanoylamino]butanoylamino]-3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[3-[2-[4-[3-[2-[[4-(anthracen-9-ylmethoxycarbonylamino)butanoylamino]methyl]-2-ethylbutoxy]propanoylamino]butanoylamino]-3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid
• PubChem CID: 129192047
• Molecular Formula: C86H129N7O39
• Molecular Weight: 1884.99 g/mol
• Exact Mass: 1883.83
• IUPAC Name: 3-[2-[3-[2-[4-[3-[2-[[4-(anthracen-9-ylmethoxycarbonylamino)butanoylamino]methyl]-2-ethylbutoxy]propanoylamino]butanoylamino]-3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid
• SMILES: CCC(CC)(CNC(=O)CCCNC(=O)OCc1c2ccccc2cc2ccccc12)COCCC(=O)NCCCC(=O)NC(COCCC(=O)NC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O)(COCCC(=O)NC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O)COCCC(=O)NC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O
• InChI: InChI=1S/C86H129N7O39/c1-3-82(4-2,47-89-66(94)15-9-31-88-81(118)132-46-65-63-13-7-5-11-61(63)45-62-12-6-8-14-64(62)65)48-119-32-17-67(95)87-30-10-16-68(96)90-83(49-120-33-18-69(97)91-84(52-123-36-21-72(100)101,53-124-37-22-73(102)103)54-125-38-23-74(104)105,50-121-34-19-70(98)92-85(55-126-39-24-75(106)107,56-127-40-25-76(108)109)57-128-41-26-77(110)111)51-122-35-20-71(99)93-86(58-129-42-27-78(112)113,59-130-43-28-79(114)115)60-131-44-29-80(116)117/h5-8,11-14,45H,3-4,9-10,15-44,46-60H2,1-2H3,(H,87,95)(H,88,118)(H,89,94)(H,90,96)(H,91,97)(H,92,98)(H,93,99)(H,100,101)(H,102,103)(H,104,105)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H,114,115)(H,116,117)
• InChIKey: LLOFFADFPLIJAV-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 668.62 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 30
• Rotatable Bonds: 83
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1884.99
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[2-[4-[3-[2-[[4-(anthracen-9-ylmethoxycarbonylamino)butanoylamino]methyl]-2-ethylbutoxy]propanoylamino]butanoylamino]-3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid?

The IUPAC name of 3-[2-[3-[2-[4-[3-[2-[[4-(anthracen-9-ylmethoxycarbonylamino)butanoylamino]methyl]-2-ethylbutoxy]propanoylamino]butanoylamino]-3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid (CID 129192047) is 3-[2-[3-[2-[4-[3-[2-[[4-(anthracen-9-ylmethoxycarbonylamino)butanoylamino]methyl]-2-ethylbutoxy]propanoylamino]butanoylamino]-3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid.

What is the SMILES notation for 3-[2-[3-[2-[4-[3-[2-[[4-(anthracen-9-ylmethoxycarbonylamino)butanoylamino]methyl]-2-ethylbutoxy]propanoylamino]butanoylamino]-3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid?

The canonical SMILES for 3-[2-[3-[2-[4-[3-[2-[[4-(anthracen-9-ylmethoxycarbonylamino)butanoylamino]methyl]-2-ethylbutoxy]propanoylamino]butanoylamino]-3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid is CCC(CC)(CNC(=O)CCCNC(=O)OCc1c2ccccc2cc2ccccc12)COCCC(=O)NCCCC(=O)NC(COCCC(=O)NC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O)(COCCC(=O)NC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O)COCCC(=O)NC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O.

What is the InChIKey of 3-[2-[3-[2-[4-[3-[2-[[4-(anthracen-9-ylmethoxycarbonylamino)butanoylamino]methyl]-2-ethylbutoxy]propanoylamino]butanoylamino]-3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid?

The InChIKey is LLOFFADFPLIJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H129N7O39/c1-3-82(4-2,47-89-66(94)15-9-31-88-81(118)132-46-65-63-13-7-5-11-61(63)45-62-12-6-8-14-64(62)65)48-119-32-17-67(95)87-30-10-16-68(96)90-83(49-120-33-18-69(97)91-84(52-123-36-21-72(100)101,53-124-37-22-73(102)103)54-125-38-23-74(104)105,50-121-34-19-70(98)92-85(55-126-39-24-75(106)107,56-127-40-25-76(108)109)57-128-41-26-77(110)111)51-122-35-20-71(99)93-86(58-129-42-27-78(112)113,59-130-43-28-79(114)115)60-131-44-29-80(116)117/h5-8,11-14,45H,3-4,9-10,15-44,46-60H2,1-2H3,(H,87,95)(H,88,118)(H,89,94)(H,90,96)(H,91,97)(H,92,98)(H,93,99)(H,100,101)(H,102,103)(H,104,105)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H,114,115)(H,116,117).

What are the key properties of 3-[2-[3-[2-[4-[3-[2-[[4-(anthracen-9-ylmethoxycarbonylamino)butanoylamino]methyl]-2-ethylbutoxy]propanoylamino]butanoylamino]-3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid?

3-[2-[3-[2-[4-[3-[2-[[4-(anthracen-9-ylmethoxycarbonylamino)butanoylamino]methyl]-2-ethylbutoxy]propanoylamino]butanoylamino]-3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid has a molecular weight of 1884.99 g/mol, XLogP of 2.29, 83 rotatable bonds, 16 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[2-[4-[3-[2-[[4-(anthracen-9-ylmethoxycarbonylamino)butanoylamino]methyl]-2-ethylbutoxy]propanoylamino]butanoylamino]-3-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid is sourced from PubChem (CID 129192047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).