4-[(12R)-15-[2-[2-[5-[2-[2-[[(5R,9R)-5-acetyl-9-[4-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-12,12-dimethyl-8,11-dioxotridecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-12-carboxy-10,15-dioxopentadecoxy]benzoic acid

C91H144N6O29 — CID 161218715

About 4-[(12R)-15-[2-[2-[5-[2-[2-[[(5R,9R)-5-acetyl-9-[4-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-12,12-dimethyl-8,11-dioxotridecyl]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)-5-acetyl-9-[4-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-12,12-dimethyl-8,11-dioxotridecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-12-carboxy-10,15-dioxopentadecoxy]benzoic acid (PubChem CID 161218715) has the molecular formula C91H144N6O29 and a molecular weight of 1786.17 g/mol. Its IUPAC name is 4-[(12R)-15-[2-[2-[5-[2-[2-[[(5R,9R)-5-acetyl-9-[4-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-12,12-dimethyl-8,11-dioxotridecyl]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)-5-acetyl-9-[4-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-12,12-dimethyl-8,11-dioxotridecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-12-carboxy-10,15-dioxopentadecoxy]benzoic acid
• PubChem CID: 161218715
• Molecular Formula: C91H144N6O29
• Molecular Weight: 1786.17 g/mol
• Exact Mass: 1785.00
• IUPAC Name: 4-[(12R)-15-[2-[2-[5-[2-[2-[[(5R,9R)-5-acetyl-9-[4-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-12,12-dimethyl-8,11-dioxotridecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-12-carboxy-10,15-dioxopentadecoxy]benzoic acid
• SMILES: CC(=O)[C@H](CCCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)CCC(=O)C(CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)CC(=O)C(C)(C)C
• InChI: InChI=1S/C91H144N6O29/c1-68(98)69(24-17-19-43-92-84(106)65-122-59-54-117-48-23-27-75(100)64-121-58-55-118-51-45-94-81(103)41-34-73(89(113)114)62-74(99)26-15-11-7-5-9-13-21-49-125-76-35-29-70(30-36-76)87(109)110)33-40-79(101)72(63-80(102)91(2,3)4)25-18-20-44-93-85(107)66-123-60-57-120-53-47-96-86(108)67-124-61-56-119-52-46-95-82(104)42-39-78(90(115)116)97-83(105)28-16-12-8-6-10-14-22-50-126-77-37-31-71(32-38-77)88(111)112/h29-32,35-38,69,72-73,78H,5-28,33-34,39-67H2,1-4H3,(H,92,106)(H,93,107)(H,94,103)(H,95,104)(H,96,108)(H,97,105)(H,109,110)(H,111,112)(H,113,114)(H,115,116)/t69-,72?,73-,78+/m1/s1
• InChIKey: UXFIICDOFKRERG-SECQOHEBSA-N
• XLogP: 9.15
• TPSA: 501.45 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 25
• Rotatable Bonds: 85
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1786.17
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	10
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)-5-acetyl-9-[4-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-12,12-dimethyl-8,11-dioxotridecyl]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)-5-acetyl-9-[4-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-12,12-dimethyl-8,11-dioxotridecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-12-carboxy-10,15-dioxopentadecoxy]benzoic acid (CID 161218715) is 4-[(12R)-15-[2-[2-[5-[2-[2-[[(5R,9R)-5-acetyl-9-[4-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-12,12-dimethyl-8,11-dioxotridecyl]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)-5-acetyl-9-[4-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-12,12-dimethyl-8,11-dioxotridecyl]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)-5-acetyl-9-[4-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-12,12-dimethyl-8,11-dioxotridecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-12-carboxy-10,15-dioxopentadecoxy]benzoic acid is CC(=O)[C@H](CCCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)CCC(=O)C(CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=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)-5-acetyl-9-[4-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-12,12-dimethyl-8,11-dioxotridecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-12-carboxy-10,15-dioxopentadecoxy]benzoic acid?

The InChIKey is UXFIICDOFKRERG-SECQOHEBSA-N. The full InChI is InChI=1S/C91H144N6O29/c1-68(98)69(24-17-19-43-92-84(106)65-122-59-54-117-48-23-27-75(100)64-121-58-55-118-51-45-94-81(103)41-34-73(89(113)114)62-74(99)26-15-11-7-5-9-13-21-49-125-76-35-29-70(30-36-76)87(109)110)33-40-79(101)72(63-80(102)91(2,3)4)25-18-20-44-93-85(107)66-123-60-57-120-53-47-96-86(108)67-124-61-56-119-52-46-95-82(104)42-39-78(90(115)116)97-83(105)28-16-12-8-6-10-14-22-50-126-77-37-31-71(32-38-77)88(111)112/h29-32,35-38,69,72-73,78H,5-28,33-34,39-67H2,1-4H3,(H,92,106)(H,93,107)(H,94,103)(H,95,104)(H,96,108)(H,97,105)(H,109,110)(H,111,112)(H,113,114)(H,115,116)/t69-,72?,73-,78+/m1/s1.

What are the key properties of 4-[(12R)-15-[2-[2-[5-[2-[2-[[(5R,9R)-5-acetyl-9-[4-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-12,12-dimethyl-8,11-dioxotridecyl]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)-5-acetyl-9-[4-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-12,12-dimethyl-8,11-dioxotridecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-12-carboxy-10,15-dioxopentadecoxy]benzoic acid has a molecular weight of 1786.17 g/mol, XLogP of 9.15, 85 rotatable bonds, 10 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)-5-acetyl-9-[4-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-12,12-dimethyl-8,11-dioxotridecyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-12-carboxy-10,15-dioxopentadecoxy]benzoic acid is sourced from PubChem (CID 161218715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).