4-[12-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S,8R)-8-acetyl-12-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[12-(4-carboxyphenoxy)dodecanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-methyl-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid

C87H140N8O28 — CID 90086706

About 4-[12-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S,8R)-8-acetyl-12-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[12-(4-carboxyphenoxy)dodecanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-methyl-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid

4-[12-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S,8R)-8-acetyl-12-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[12-(4-carboxyphenoxy)dodecanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-methyl-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid (PubChem CID 90086706) has the molecular formula C87H140N8O28 and a molecular weight of 1746.10 g/mol. Its IUPAC name is 4-[12-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S,8R)-8-acetyl-12-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[12-(4-carboxyphenoxy)dodecanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-methyl-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[12-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S,8R)-8-acetyl-12-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[12-(4-carboxyphenoxy)dodecanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-methyl-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid
• PubChem CID: 90086706
• Molecular Formula: C87H140N8O28
• Molecular Weight: 1746.10 g/mol
• Exact Mass: 1744.98
• IUPAC Name: 4-[12-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S,8R)-8-acetyl-12-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[12-(4-carboxyphenoxy)dodecanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-methyl-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid
• SMILES: CC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)CC(=O)[C@@H](C)CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O
• InChI: InChI=1S/C87H140N8O28/c1-66(25-19-21-41-88-80(102)62-118-57-55-116-51-45-92-82(104)64-120-59-53-114-49-43-90-76(98)39-37-73(86(110)111)94-78(100)27-17-13-9-5-3-7-11-15-23-47-122-71-33-29-68(30-34-71)84(106)107)75(97)61-70(67(2)96)26-20-22-42-89-81(103)63-119-58-56-117-52-46-93-83(105)65-121-60-54-115-50-44-91-77(99)40-38-74(87(112)113)95-79(101)28-18-14-10-6-4-8-12-16-24-48-123-72-35-31-69(32-36-72)85(108)109/h29-36,66,70,73-74H,3-28,37-65H2,1-2H3,(H,88,102)(H,89,103)(H,90,98)(H,91,99)(H,92,104)(H,93,105)(H,94,100)(H,95,101)(H,106,107)(H,108,109)(H,110,111)(H,112,113)/t66-,70+,73-,74-/m0/s1
• InChIKey: ITGPWJMGKSLVLZ-OXNUIOLHSA-N
• XLogP: 7.01
• TPSA: 508.44 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 24
• Rotatable Bonds: 84
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1746.10
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[12-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S,8R)-8-acetyl-12-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[12-(4-carboxyphenoxy)dodecanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-methyl-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid?

The IUPAC name of 4-[12-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S,8R)-8-acetyl-12-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[12-(4-carboxyphenoxy)dodecanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-methyl-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid (CID 90086706) is 4-[12-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S,8R)-8-acetyl-12-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[12-(4-carboxyphenoxy)dodecanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-methyl-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid.

What is the SMILES notation for 4-[12-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S,8R)-8-acetyl-12-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[12-(4-carboxyphenoxy)dodecanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-methyl-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid?

The canonical SMILES for 4-[12-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S,8R)-8-acetyl-12-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[12-(4-carboxyphenoxy)dodecanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-methyl-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid is CC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)CC(=O)[C@@H](C)CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O.

What is the InChIKey of 4-[12-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S,8R)-8-acetyl-12-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[12-(4-carboxyphenoxy)dodecanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-methyl-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid?

The InChIKey is ITGPWJMGKSLVLZ-OXNUIOLHSA-N. The full InChI is InChI=1S/C87H140N8O28/c1-66(25-19-21-41-88-80(102)62-118-57-55-116-51-45-92-82(104)64-120-59-53-114-49-43-90-76(98)39-37-73(86(110)111)94-78(100)27-17-13-9-5-3-7-11-15-23-47-122-71-33-29-68(30-34-71)84(106)107)75(97)61-70(67(2)96)26-20-22-42-89-81(103)63-119-58-56-117-52-46-93-83(105)65-121-60-54-115-50-44-91-77(99)40-38-74(87(112)113)95-79(101)28-18-14-10-6-4-8-12-16-24-48-123-72-35-31-69(32-36-72)85(108)109/h29-36,66,70,73-74H,3-28,37-65H2,1-2H3,(H,88,102)(H,89,103)(H,90,98)(H,91,99)(H,92,104)(H,93,105)(H,94,100)(H,95,101)(H,106,107)(H,108,109)(H,110,111)(H,112,113)/t66-,70+,73-,74-/m0/s1.

What are the key properties of 4-[12-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S,8R)-8-acetyl-12-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[12-(4-carboxyphenoxy)dodecanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-methyl-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid?

4-[12-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S,8R)-8-acetyl-12-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[12-(4-carboxyphenoxy)dodecanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-methyl-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid has a molecular weight of 1746.10 g/mol, XLogP of 7.01, 84 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[12-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S,8R)-8-acetyl-12-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[12-(4-carboxyphenoxy)dodecanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-methyl-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid is sourced from PubChem (CID 90086706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).