4-[10-[[(1S)-4-[2-[2-[5-[2-[2-[[(5R,8R)-8-acetyl-5-(3-amino-3-methyl-2-oxobutyl)-12-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[8-(4-carboxyphenoxy)octanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid

C87H137N7O29 — CID 161058429

About 4-[10-[[(1S)-4-[2-[2-[5-[2-[2-[[(5R,8R)-8-acetyl-5-(3-amino-3-methyl-2-oxobutyl)-12-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[8-(4-carboxyphenoxy)octanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid

4-[10-[[(1S)-4-[2-[2-[5-[2-[2-[[(5R,8R)-8-acetyl-5-(3-amino-3-methyl-2-oxobutyl)-12-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[8-(4-carboxyphenoxy)octanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid (PubChem CID 161058429) has the molecular formula C87H137N7O29 and a molecular weight of 1745.07 g/mol. Its IUPAC name is 4-[10-[[(1S)-4-[2-[2-[5-[2-[2-[[(5R,8R)-8-acetyl-5-(3-amino-3-methyl-2-oxobutyl)-12-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[8-(4-carboxyphenoxy)octanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[10-[[(1S)-4-[2-[2-[5-[2-[2-[[(5R,8R)-8-acetyl-5-(3-amino-3-methyl-2-oxobutyl)-12-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[8-(4-carboxyphenoxy)octanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid
• PubChem CID: 161058429
• Molecular Formula: C87H137N7O29
• Molecular Weight: 1745.07 g/mol
• Exact Mass: 1743.95
• IUPAC Name: 4-[10-[[(1S)-4-[2-[2-[5-[2-[2-[[(5R,8R)-8-acetyl-5-(3-amino-3-methyl-2-oxobutyl)-12-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[8-(4-carboxyphenoxy)octanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid
• SMILES: CC(=O)C(CCCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)CC(=O)[C@H](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
• InChI: InChI=1S/C87H137N7O29/c1-64(95)67(22-14-16-40-89-81(104)62-121-57-53-117-49-43-92-82(105)63-120-56-50-114-44-20-24-69(96)32-37-73(85(110)111)93-78(101)27-13-9-7-11-19-47-123-72-35-30-66(31-36-72)84(108)109)58-75(98)68(59-76(99)87(2,3)88)23-15-17-41-90-80(103)61-119-55-51-115-45-21-25-70(97)60-118-54-52-116-48-42-91-77(100)39-38-74(86(112)113)94-79(102)26-12-8-5-4-6-10-18-46-122-71-33-28-65(29-34-71)83(106)107/h28-31,33-36,67-68,73-74H,4-27,32,37-63,88H2,1-3H3,(H,89,104)(H,90,103)(H,91,100)(H,92,105)(H,93,101)(H,94,102)(H,106,107)(H,108,109)(H,110,111)(H,112,113)/t67?,68-,73+,74+/m1/s1
• InChIKey: CQRDDGGTJJPWCS-FUVOGANGSA-N
• XLogP: 6.82
• TPSA: 527.47 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 26
• Rotatable Bonds: 83
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1745.07
LogP ≤ 5	6.82
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)-4-[2-[2-[5-[2-[2-[[(5R,8R)-8-acetyl-5-(3-amino-3-methyl-2-oxobutyl)-12-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[8-(4-carboxyphenoxy)octanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid?

The IUPAC name of 4-[10-[[(1S)-4-[2-[2-[5-[2-[2-[[(5R,8R)-8-acetyl-5-(3-amino-3-methyl-2-oxobutyl)-12-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[8-(4-carboxyphenoxy)octanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid (CID 161058429) is 4-[10-[[(1S)-4-[2-[2-[5-[2-[2-[[(5R,8R)-8-acetyl-5-(3-amino-3-methyl-2-oxobutyl)-12-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[8-(4-carboxyphenoxy)octanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid.

What is the SMILES notation for 4-[10-[[(1S)-4-[2-[2-[5-[2-[2-[[(5R,8R)-8-acetyl-5-(3-amino-3-methyl-2-oxobutyl)-12-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[8-(4-carboxyphenoxy)octanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid?

The canonical SMILES for 4-[10-[[(1S)-4-[2-[2-[5-[2-[2-[[(5R,8R)-8-acetyl-5-(3-amino-3-methyl-2-oxobutyl)-12-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[8-(4-carboxyphenoxy)octanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid is CC(=O)C(CCCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)CC(=O)[C@H](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.

What is the InChIKey of 4-[10-[[(1S)-4-[2-[2-[5-[2-[2-[[(5R,8R)-8-acetyl-5-(3-amino-3-methyl-2-oxobutyl)-12-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[8-(4-carboxyphenoxy)octanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid?

The InChIKey is CQRDDGGTJJPWCS-FUVOGANGSA-N. The full InChI is InChI=1S/C87H137N7O29/c1-64(95)67(22-14-16-40-89-81(104)62-121-57-53-117-49-43-92-82(105)63-120-56-50-114-44-20-24-69(96)32-37-73(85(110)111)93-78(101)27-13-9-7-11-19-47-123-72-35-30-66(31-36-72)84(108)109)58-75(98)68(59-76(99)87(2,3)88)23-15-17-41-90-80(103)61-119-55-51-115-45-21-25-70(97)60-118-54-52-116-48-42-91-77(100)39-38-74(86(112)113)94-79(102)26-12-8-5-4-6-10-18-46-122-71-33-28-65(29-34-71)83(106)107/h28-31,33-36,67-68,73-74H,4-27,32,37-63,88H2,1-3H3,(H,89,104)(H,90,103)(H,91,100)(H,92,105)(H,93,101)(H,94,102)(H,106,107)(H,108,109)(H,110,111)(H,112,113)/t67?,68-,73+,74+/m1/s1.

What are the key properties of 4-[10-[[(1S)-4-[2-[2-[5-[2-[2-[[(5R,8R)-8-acetyl-5-(3-amino-3-methyl-2-oxobutyl)-12-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[8-(4-carboxyphenoxy)octanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid?

4-[10-[[(1S)-4-[2-[2-[5-[2-[2-[[(5R,8R)-8-acetyl-5-(3-amino-3-methyl-2-oxobutyl)-12-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[8-(4-carboxyphenoxy)octanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid has a molecular weight of 1745.07 g/mol, XLogP of 6.82, 83 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10-[[(1S)-4-[2-[2-[5-[2-[2-[[(5R,8R)-8-acetyl-5-(3-amino-3-methyl-2-oxobutyl)-12-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[8-(4-carboxyphenoxy)octanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid is sourced from PubChem (CID 161058429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).