4-[10-[[(1S)-7-[2-[2-[2-[2-[2-[[(5R,8R)-5-acetyl-11-amino-8-[4-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-11-methyl-7,10-dioxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-10-oxodecoxy]benzoic acid;molecular hydrogen

C89H145N7O29 — CID 160872265

About 4-[10-[[(1S)-7-[2-[2-[2-[2-[2-[[(5R,8R)-5-acetyl-11-amino-8-[4-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-11-methyl-7,10-dioxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-10-oxodecoxy]benzoic acid;molecular hydrogen

4-[10-[[(1S)-7-[2-[2-[2-[2-[2-[[(5R,8R)-5-acetyl-11-amino-8-[4-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-11-methyl-7,10-dioxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-10-oxodecoxy]benzoic acid;molecular hydrogen (PubChem CID 160872265) has the molecular formula C89H145N7O29 and a molecular weight of 1777.16 g/mol. Its IUPAC name is 4-[10-[[(1S)-7-[2-[2-[2-[2-[2-[[(5R,8R)-5-acetyl-11-amino-8-[4-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-11-methyl-7,10-dioxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-10-oxodecoxy]benzoic acid;molecular hydrogen.

Molecular Properties

• Compound Name: 4-[10-[[(1S)-7-[2-[2-[2-[2-[2-[[(5R,8R)-5-acetyl-11-amino-8-[4-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-11-methyl-7,10-dioxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-10-oxodecoxy]benzoic acid;molecular hydrogen
• PubChem CID: 160872265
• Molecular Formula: C89H145N7O29
• Molecular Weight: 1777.16 g/mol
• Exact Mass: 1776.01
• IUPAC Name: 4-[10-[[(1S)-7-[2-[2-[2-[2-[2-[[(5R,8R)-5-acetyl-11-amino-8-[4-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-11-methyl-7,10-dioxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-10-oxodecoxy]benzoic acid;molecular hydrogen
• 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(CCCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)CC(=O)C(C)(C)N.[H][H].[H][H]
• InChI: InChI=1S/C89H141N7O29.2H2/c1-66(97)69(24-16-18-42-91-83(106)64-123-59-55-119-51-45-94-84(107)65-122-58-52-116-46-22-26-71(98)34-39-75(87(112)113)95-80(103)28-14-10-6-4-8-12-20-48-124-73-35-30-67(31-36-73)85(108)109)60-77(100)70(61-78(101)89(2,3)90)25-17-19-43-92-82(105)63-121-57-53-117-47-23-27-72(99)62-120-56-54-118-50-44-93-79(102)41-40-76(88(114)115)96-81(104)29-15-11-7-5-9-13-21-49-125-74-37-32-68(33-38-74)86(110)111;;/h30-33,35-38,69-70,75-76H,4-29,34,39-65,90H2,1-3H3,(H,91,106)(H,92,105)(H,93,102)(H,94,107)(H,95,103)(H,96,104)(H,108,109)(H,110,111)(H,112,113)(H,114,115);2*1H/t69-,70?,75+,76+;;/m1../s1
• InChIKey: SLXGOQWQGBAIMO-ZXCIUXTRSA-N
• XLogP: 8.09
• TPSA: 527.47 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 26
• Rotatable Bonds: 85
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1777.16
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	26

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,8R)-5-acetyl-11-amino-8-[4-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-11-methyl-7,10-dioxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-10-oxodecoxy]benzoic acid;molecular hydrogen?

The IUPAC name of 4-[10-[[(1S)-7-[2-[2-[2-[2-[2-[[(5R,8R)-5-acetyl-11-amino-8-[4-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-11-methyl-7,10-dioxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-10-oxodecoxy]benzoic acid;molecular hydrogen (CID 160872265) is 4-[10-[[(1S)-7-[2-[2-[2-[2-[2-[[(5R,8R)-5-acetyl-11-amino-8-[4-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-11-methyl-7,10-dioxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-10-oxodecoxy]benzoic acid;molecular hydrogen.

What is the SMILES notation for 4-[10-[[(1S)-7-[2-[2-[2-[2-[2-[[(5R,8R)-5-acetyl-11-amino-8-[4-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-11-methyl-7,10-dioxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-10-oxodecoxy]benzoic acid;molecular hydrogen?

The canonical SMILES for 4-[10-[[(1S)-7-[2-[2-[2-[2-[2-[[(5R,8R)-5-acetyl-11-amino-8-[4-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-11-methyl-7,10-dioxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-10-oxodecoxy]benzoic acid;molecular hydrogen 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(CCCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)CC(=O)C(C)(C)N.[H][H].[H][H].

What is the InChIKey of 4-[10-[[(1S)-7-[2-[2-[2-[2-[2-[[(5R,8R)-5-acetyl-11-amino-8-[4-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-11-methyl-7,10-dioxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-10-oxodecoxy]benzoic acid;molecular hydrogen?

The InChIKey is SLXGOQWQGBAIMO-ZXCIUXTRSA-N. The full InChI is InChI=1S/C89H141N7O29.2H2/c1-66(97)69(24-16-18-42-91-83(106)64-123-59-55-119-51-45-94-84(107)65-122-58-52-116-46-22-26-71(98)34-39-75(87(112)113)95-80(103)28-14-10-6-4-8-12-20-48-124-73-35-30-67(31-36-73)85(108)109)60-77(100)70(61-78(101)89(2,3)90)25-17-19-43-92-82(105)63-121-57-53-117-47-23-27-72(99)62-120-56-54-118-50-44-93-79(102)41-40-76(88(114)115)96-81(104)29-15-11-7-5-9-13-21-49-125-74-37-32-68(33-38-74)86(110)111;;/h30-33,35-38,69-70,75-76H,4-29,34,39-65,90H2,1-3H3,(H,91,106)(H,92,105)(H,93,102)(H,94,107)(H,95,103)(H,96,104)(H,108,109)(H,110,111)(H,112,113)(H,114,115);2*1H/t69-,70?,75+,76+;;/m1../s1.

What are the key properties of 4-[10-[[(1S)-7-[2-[2-[2-[2-[2-[[(5R,8R)-5-acetyl-11-amino-8-[4-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-11-methyl-7,10-dioxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-10-oxodecoxy]benzoic acid;molecular hydrogen?

4-[10-[[(1S)-7-[2-[2-[2-[2-[2-[[(5R,8R)-5-acetyl-11-amino-8-[4-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-11-methyl-7,10-dioxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-10-oxodecoxy]benzoic acid;molecular hydrogen has a molecular weight of 1777.16 g/mol, XLogP of 8.09, 85 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10-[[(1S)-7-[2-[2-[2-[2-[2-[[(5R,8R)-5-acetyl-11-amino-8-[4-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-11-methyl-7,10-dioxododecyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-10-oxodecoxy]benzoic acid;molecular hydrogen is sourced from PubChem (CID 160872265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).