4-[(12R)-15-[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-[10-(4-carboxyphenoxy)decanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-12-carboxy-10,15-dioxopentadecoxy]benzoic acid

C90H142N6O29 — CID 159519928

About 4-[(12R)-15-[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-[10-(4-carboxyphenoxy)decanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-12-carboxy-10,15-dioxopentadecoxy]benzoic acid

4-[(12R)-15-[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-[10-(4-carboxyphenoxy)decanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-12-carboxy-10,15-dioxopentadecoxy]benzoic acid (PubChem CID 159519928) has the molecular formula C90H142N6O29 and a molecular weight of 1772.14 g/mol. Its IUPAC name is 4-[(12R)-15-[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-[10-(4-carboxyphenoxy)decanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-12-carboxy-10,15-dioxopentadecoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[(12R)-15-[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-[10-(4-carboxyphenoxy)decanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-12-carboxy-10,15-dioxopentadecoxy]benzoic acid
• PubChem CID: 159519928
• Molecular Formula: C90H142N6O29
• Molecular Weight: 1772.14 g/mol
• Exact Mass: 1770.98
• IUPAC Name: 4-[(12R)-15-[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-[10-(4-carboxyphenoxy)decanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-12-carboxy-10,15-dioxopentadecoxy]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(CCCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)CC(=O)C(C)(C)N
• InChI: InChI=1S/C90H142N6O29/c1-67(97)70(24-16-18-42-92-84(106)65-123-59-55-119-51-45-95-85(107)66-122-58-52-116-46-22-27-73(98)35-40-78(89(114)115)96-82(104)29-15-11-7-5-9-13-21-49-125-77-38-32-69(33-39-77)87(110)111)61-79(101)71(62-80(102)90(2,3)91)25-17-19-43-93-83(105)64-121-57-53-117-47-23-28-75(100)63-120-56-54-118-50-44-94-81(103)41-34-72(88(112)113)60-74(99)26-14-10-6-4-8-12-20-48-124-76-36-30-68(31-37-76)86(108)109/h30-33,36-39,70-72,78H,4-29,34-35,40-66,91H2,1-3H3,(H,92,106)(H,93,105)(H,94,103)(H,95,107)(H,96,104)(H,108,109)(H,110,111)(H,112,113)(H,114,115)/t70-,71?,72-,78+/m1/s1
• InChIKey: QMTHNOLTSAFMBH-OKCQJZBYSA-N
• XLogP: 8.69
• TPSA: 515.44 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 86
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1772.14
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	10
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-[(12R)-15-[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-[10-(4-carboxyphenoxy)decanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-12-carboxy-10,15-dioxopentadecoxy]benzoic acid?

The IUPAC name of 4-[(12R)-15-[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-[10-(4-carboxyphenoxy)decanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-12-carboxy-10,15-dioxopentadecoxy]benzoic acid (CID 159519928) is 4-[(12R)-15-[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-[10-(4-carboxyphenoxy)decanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-12-carboxy-10,15-dioxopentadecoxy]benzoic acid.

What is the SMILES notation for 4-[(12R)-15-[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-[10-(4-carboxyphenoxy)decanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-12-carboxy-10,15-dioxopentadecoxy]benzoic acid?

The canonical SMILES for 4-[(12R)-15-[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-[10-(4-carboxyphenoxy)decanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-12-carboxy-10,15-dioxopentadecoxy]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(CCCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)CC(=O)C(C)(C)N.

What is the InChIKey of 4-[(12R)-15-[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-[10-(4-carboxyphenoxy)decanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-12-carboxy-10,15-dioxopentadecoxy]benzoic acid?

The InChIKey is QMTHNOLTSAFMBH-OKCQJZBYSA-N. The full InChI is InChI=1S/C90H142N6O29/c1-67(97)70(24-16-18-42-92-84(106)65-123-59-55-119-51-45-95-85(107)66-122-58-52-116-46-22-27-73(98)35-40-78(89(114)115)96-82(104)29-15-11-7-5-9-13-21-49-125-77-38-32-69(33-39-77)87(110)111)61-79(101)71(62-80(102)90(2,3)91)25-17-19-43-93-83(105)64-121-57-53-117-47-23-28-75(100)63-120-56-54-118-50-44-94-81(103)41-34-72(88(112)113)60-74(99)26-14-10-6-4-8-12-20-48-124-76-36-30-68(31-37-76)86(108)109/h30-33,36-39,70-72,78H,4-29,34-35,40-66,91H2,1-3H3,(H,92,106)(H,93,105)(H,94,103)(H,95,107)(H,96,104)(H,108,109)(H,110,111)(H,112,113)(H,114,115)/t70-,71?,72-,78+/m1/s1.

What are the key properties of 4-[(12R)-15-[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-[10-(4-carboxyphenoxy)decanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-12-carboxy-10,15-dioxopentadecoxy]benzoic acid?

4-[(12R)-15-[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-[10-(4-carboxyphenoxy)decanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-12-carboxy-10,15-dioxopentadecoxy]benzoic acid has a molecular weight of 1772.14 g/mol, XLogP of 8.69, 86 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(12R)-15-[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-[10-(4-carboxyphenoxy)decanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxododecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-12-carboxy-10,15-dioxopentadecoxy]benzoic acid is sourced from PubChem (CID 159519928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).