4-[(12R)-15-[2-[2-[5-[2-[2-[[(5R,9R)-9-acetyl-13-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[10-(4-carboxyphenoxy)decanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-(3,3-dimethyl-2-oxobutyl)-6-oxotridecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-12-carboxy-10,15-dioxopentadecoxy]benzoic acid

C92H145N5O29 — CID 157346635

About 4-[(12R)-15-[2-[2-[5-[2-[2-[[(5R,9R)-9-acetyl-13-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[10-(4-carboxyphenoxy)decanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-(3,3-dimethyl-2-oxobutyl)-6-oxotridecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-12-carboxy-10,15-dioxopentadecoxy]benzoic acid

4-[(12R)-15-[2-[2-[5-[2-[2-[[(5R,9R)-9-acetyl-13-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[10-(4-carboxyphenoxy)decanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-(3,3-dimethyl-2-oxobutyl)-6-oxotridecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-12-carboxy-10,15-dioxopentadecoxy]benzoic acid (PubChem CID 157346635) has the molecular formula C92H145N5O29 and a molecular weight of 1785.18 g/mol. Its IUPAC name is 4-[(12R)-15-[2-[2-[5-[2-[2-[[(5R,9R)-9-acetyl-13-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[10-(4-carboxyphenoxy)decanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-(3,3-dimethyl-2-oxobutyl)-6-oxotridecyl]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,9R)-9-acetyl-13-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[10-(4-carboxyphenoxy)decanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-(3,3-dimethyl-2-oxobutyl)-6-oxotridecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-12-carboxy-10,15-dioxopentadecoxy]benzoic acid
• PubChem CID: 157346635
• Molecular Formula: C92H145N5O29
• Molecular Weight: 1785.18 g/mol
• Exact Mass: 1784.00
• IUPAC Name: 4-[(12R)-15-[2-[2-[5-[2-[2-[[(5R,9R)-9-acetyl-13-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[10-(4-carboxyphenoxy)decanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-(3,3-dimethyl-2-oxobutyl)-6-oxotridecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-12-carboxy-10,15-dioxopentadecoxy]benzoic acid
• SMILES: CC(=O)C(CCCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)CCC(=O)[C@H](CCCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)CC(=O)C(C)(C)C
• InChI: InChI=1S/C92H145N5O29/c1-69(98)70(25-17-19-45-93-86(107)67-124-62-58-120-54-48-96-87(108)68-123-61-55-117-49-23-28-75(99)37-42-80(91(115)116)97-84(105)30-16-12-8-6-10-14-22-52-126-79-40-33-72(34-41-79)89(111)112)35-43-81(102)73(64-82(103)92(2,3)4)26-18-20-46-94-85(106)66-122-60-56-118-50-24-29-77(101)65-121-59-57-119-53-47-95-83(104)44-36-74(90(113)114)63-76(100)27-15-11-7-5-9-13-21-51-125-78-38-31-71(32-39-78)88(109)110/h31-34,38-41,70,73-74,80H,5-30,35-37,42-68H2,1-4H3,(H,93,107)(H,94,106)(H,95,104)(H,96,108)(H,97,105)(H,109,110)(H,111,112)(H,113,114)(H,115,116)/t70?,73-,74-,80+/m1/s1
• InChIKey: BHAVHDZWDVVLFD-VJOAIWOISA-N
• XLogP: 10.39
• TPSA: 489.42 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 25
• Rotatable Bonds: 86
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1785.18
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	25

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,9R)-9-acetyl-13-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[10-(4-carboxyphenoxy)decanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-(3,3-dimethyl-2-oxobutyl)-6-oxotridecyl]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,9R)-9-acetyl-13-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[10-(4-carboxyphenoxy)decanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-(3,3-dimethyl-2-oxobutyl)-6-oxotridecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-12-carboxy-10,15-dioxopentadecoxy]benzoic acid (CID 157346635) is 4-[(12R)-15-[2-[2-[5-[2-[2-[[(5R,9R)-9-acetyl-13-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[10-(4-carboxyphenoxy)decanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-(3,3-dimethyl-2-oxobutyl)-6-oxotridecyl]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,9R)-9-acetyl-13-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[10-(4-carboxyphenoxy)decanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-(3,3-dimethyl-2-oxobutyl)-6-oxotridecyl]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,9R)-9-acetyl-13-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[10-(4-carboxyphenoxy)decanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-(3,3-dimethyl-2-oxobutyl)-6-oxotridecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-12-carboxy-10,15-dioxopentadecoxy]benzoic acid is CC(=O)C(CCCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)CCC(=O)[C@H](CCCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)CC(=O)C(C)(C)C.

What is the InChIKey of 4-[(12R)-15-[2-[2-[5-[2-[2-[[(5R,9R)-9-acetyl-13-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[10-(4-carboxyphenoxy)decanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-(3,3-dimethyl-2-oxobutyl)-6-oxotridecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-12-carboxy-10,15-dioxopentadecoxy]benzoic acid?

The InChIKey is BHAVHDZWDVVLFD-VJOAIWOISA-N. The full InChI is InChI=1S/C92H145N5O29/c1-69(98)70(25-17-19-45-93-86(107)67-124-62-58-120-54-48-96-87(108)68-123-61-55-117-49-23-28-75(99)37-42-80(91(115)116)97-84(105)30-16-12-8-6-10-14-22-52-126-79-40-33-72(34-41-79)89(111)112)35-43-81(102)73(64-82(103)92(2,3)4)26-18-20-46-94-85(106)66-122-60-56-118-50-24-29-77(101)65-121-59-57-119-53-47-95-83(104)44-36-74(90(113)114)63-76(100)27-15-11-7-5-9-13-21-51-125-78-38-31-71(32-39-78)88(109)110/h31-34,38-41,70,73-74,80H,5-30,35-37,42-68H2,1-4H3,(H,93,107)(H,94,106)(H,95,104)(H,96,108)(H,97,105)(H,109,110)(H,111,112)(H,113,114)(H,115,116)/t70?,73-,74-,80+/m1/s1.

What are the key properties of 4-[(12R)-15-[2-[2-[5-[2-[2-[[(5R,9R)-9-acetyl-13-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[10-(4-carboxyphenoxy)decanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-(3,3-dimethyl-2-oxobutyl)-6-oxotridecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-12-carboxy-10,15-dioxopentadecoxy]benzoic acid?

4-[(12R)-15-[2-[2-[5-[2-[2-[[(5R,9R)-9-acetyl-13-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[10-(4-carboxyphenoxy)decanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-(3,3-dimethyl-2-oxobutyl)-6-oxotridecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-12-carboxy-10,15-dioxopentadecoxy]benzoic acid has a molecular weight of 1785.18 g/mol, XLogP of 10.39, 86 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(12R)-15-[2-[2-[5-[2-[2-[[(5R,9R)-9-acetyl-13-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[10-(4-carboxyphenoxy)decanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-5-(3,3-dimethyl-2-oxobutyl)-6-oxotridecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-12-carboxy-10,15-dioxopentadecoxy]benzoic acid is sourced from PubChem (CID 157346635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).