4-[10-[[(1S)-7-[2-[2-[2-[2-[2-[[(5R,8S)-5-acetyl-12-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-8-methyl-7-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-10-oxodecoxy]benzoic acid

C85H134N6O28 — CID 161261014

About 4-[10-[[(1S)-7-[2-[2-[2-[2-[2-[[(5R,8S)-5-acetyl-12-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-8-methyl-7-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-10-oxodecoxy]benzoic acid

4-[10-[[(1S)-7-[2-[2-[2-[2-[2-[[(5R,8S)-5-acetyl-12-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-8-methyl-7-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-10-oxodecoxy]benzoic acid (PubChem CID 161261014) has the molecular formula C85H134N6O28 and a molecular weight of 1688.02 g/mol. Its IUPAC name is 4-[10-[[(1S)-7-[2-[2-[2-[2-[2-[[(5R,8S)-5-acetyl-12-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-8-methyl-7-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-10-oxodecoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[10-[[(1S)-7-[2-[2-[2-[2-[2-[[(5R,8S)-5-acetyl-12-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-8-methyl-7-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-10-oxodecoxy]benzoic acid
• PubChem CID: 161261014
• Molecular Formula: C85H134N6O28
• Molecular Weight: 1688.02 g/mol
• Exact Mass: 1686.92
• IUPAC Name: 4-[10-[[(1S)-7-[2-[2-[2-[2-[2-[[(5R,8S)-5-acetyl-12-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-8-methyl-7-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-10-oxodecoxy]benzoic acid
• SMILES: CC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)CC(=O)[C@@H](C)CCCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O
• InChI: InChI=1S/C85H134N6O28/c1-64(23-15-17-41-86-79(99)61-115-56-52-111-46-22-26-70(94)60-114-55-53-112-49-43-88-76(96)40-39-74(85(108)109)91-78(98)28-14-10-6-4-8-12-20-48-119-72-36-31-67(32-37-72)83(104)105)75(95)59-68(65(2)92)24-16-18-42-87-80(100)62-117-58-54-113-50-44-89-81(101)63-116-57-51-110-45-21-25-69(93)33-38-73(84(106)107)90-77(97)27-13-9-5-3-7-11-19-47-118-71-34-29-66(30-35-71)82(102)103/h29-32,34-37,64,68,73-74H,3-28,33,38-63H2,1-2H3,(H,86,99)(H,87,100)(H,88,96)(H,89,101)(H,90,97)(H,91,98)(H,102,103)(H,104,105)(H,106,107)(H,108,109)/t64-,68+,73-,74-/m0/s1
• InChIKey: KSQNJIHLYRYHSD-UZBMJOSUSA-N
• XLogP: 7.92
• TPSA: 484.38 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 82
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1688.02
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	10
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-[10-[[(1S)-7-[2-[2-[2-[2-[2-[[(5R,8S)-5-acetyl-12-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-8-methyl-7-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-10-oxodecoxy]benzoic acid?

The IUPAC name of 4-[10-[[(1S)-7-[2-[2-[2-[2-[2-[[(5R,8S)-5-acetyl-12-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-8-methyl-7-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-10-oxodecoxy]benzoic acid (CID 161261014) is 4-[10-[[(1S)-7-[2-[2-[2-[2-[2-[[(5R,8S)-5-acetyl-12-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-8-methyl-7-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-10-oxodecoxy]benzoic acid.

What is the SMILES notation for 4-[10-[[(1S)-7-[2-[2-[2-[2-[2-[[(5R,8S)-5-acetyl-12-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-8-methyl-7-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-10-oxodecoxy]benzoic acid?

The canonical SMILES for 4-[10-[[(1S)-7-[2-[2-[2-[2-[2-[[(5R,8S)-5-acetyl-12-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-8-methyl-7-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-10-oxodecoxy]benzoic acid is CC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)CC(=O)[C@@H](C)CCCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O.

What is the InChIKey of 4-[10-[[(1S)-7-[2-[2-[2-[2-[2-[[(5R,8S)-5-acetyl-12-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-8-methyl-7-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-10-oxodecoxy]benzoic acid?

The InChIKey is KSQNJIHLYRYHSD-UZBMJOSUSA-N. The full InChI is InChI=1S/C85H134N6O28/c1-64(23-15-17-41-86-79(99)61-115-56-52-111-46-22-26-70(94)60-114-55-53-112-49-43-88-76(96)40-39-74(85(108)109)91-78(98)28-14-10-6-4-8-12-20-48-119-72-36-31-67(32-37-72)83(104)105)75(95)59-68(65(2)92)24-16-18-42-87-80(100)62-117-58-54-113-50-44-89-81(101)63-116-57-51-110-45-21-25-69(93)33-38-73(84(106)107)90-77(97)27-13-9-5-3-7-11-19-47-118-71-34-29-66(30-35-71)82(102)103/h29-32,34-37,64,68,73-74H,3-28,33,38-63H2,1-2H3,(H,86,99)(H,87,100)(H,88,96)(H,89,101)(H,90,97)(H,91,98)(H,102,103)(H,104,105)(H,106,107)(H,108,109)/t64-,68+,73-,74-/m0/s1.

What are the key properties of 4-[10-[[(1S)-7-[2-[2-[2-[2-[2-[[(5R,8S)-5-acetyl-12-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-8-methyl-7-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-10-oxodecoxy]benzoic acid?

4-[10-[[(1S)-7-[2-[2-[2-[2-[2-[[(5R,8S)-5-acetyl-12-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-8-methyl-7-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-10-oxodecoxy]benzoic acid has a molecular weight of 1688.02 g/mol, XLogP of 7.92, 82 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10-[[(1S)-7-[2-[2-[2-[2-[2-[[(5R,8S)-5-acetyl-12-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]-8-methyl-7-oxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-10-oxodecoxy]benzoic acid is sourced from PubChem (CID 161261014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).