18-[[(1S)-7-[2-[2-[2-[2-[[(4R,7R)-4-acetyl-7-[4-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-10,10-dimethyl-6,9-dioxoundecyl]amino]-2-oxoethoxy]ethoxyamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid

C89H156N6O27 — CID 159919147

About 18-[[(1S)-7-[2-[2-[2-[2-[[(4R,7R)-4-acetyl-7-[4-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-10,10-dimethyl-6,9-dioxoundecyl]amino]-2-oxoethoxy]ethoxyamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid

18-[[(1S)-7-[2-[2-[2-[2-[[(4R,7R)-4-acetyl-7-[4-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-10,10-dimethyl-6,9-dioxoundecyl]amino]-2-oxoethoxy]ethoxyamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid (PubChem CID 159919147) has the molecular formula C89H156N6O27 and a molecular weight of 1742.24 g/mol. Its IUPAC name is 18-[[(1S)-7-[2-[2-[2-[2-[[(4R,7R)-4-acetyl-7-[4-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-10,10-dimethyl-6,9-dioxoundecyl]amino]-2-oxoethoxy]ethoxyamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: 18-[[(1S)-7-[2-[2-[2-[2-[[(4R,7R)-4-acetyl-7-[4-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-10,10-dimethyl-6,9-dioxoundecyl]amino]-2-oxoethoxy]ethoxyamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid
• PubChem CID: 159919147
• Molecular Formula: C89H156N6O27
• Molecular Weight: 1742.24 g/mol
• Exact Mass: 1741.10
• IUPAC Name: 18-[[(1S)-7-[2-[2-[2-[2-[[(4R,7R)-4-acetyl-7-[4-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-10,10-dimethyl-6,9-dioxoundecyl]amino]-2-oxoethoxy]ethoxyamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid
• SMILES: CC(=O)[C@H](CCCNC(=O)COCCONC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)CC(=O)[C@H](CCCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)CC(=O)C(C)(C)C
• InChI: InChI=1S/C89H156N6O27/c1-70(96)71(39-35-51-91-83(105)68-121-62-63-122-95-84(106)69-120-61-57-115-53-36-40-73(97)46-47-75(87(111)112)93-80(102)42-29-25-21-17-13-9-5-7-11-15-19-23-27-31-44-85(107)108)64-77(99)72(65-78(100)89(2,3)4)38-33-34-50-90-82(104)67-119-60-56-116-54-37-41-74(98)66-118-59-58-117-55-52-92-79(101)49-48-76(88(113)114)94-81(103)43-30-26-22-18-14-10-6-8-12-16-20-24-28-32-45-86(109)110/h71-72,75-76H,5-69H2,1-4H3,(H,90,104)(H,91,105)(H,92,101)(H,93,102)(H,94,103)(H,95,106)(H,107,108)(H,109,110)(H,111,112)(H,113,114)/t71-,72-,75+,76+/m1/s1
• InChIKey: KZCOJCYKFFLAPL-NYHRRMBDSA-N
• XLogP: 11.29
• TPSA: 482.99 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 91
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1742.24
LogP ≤ 5	11.29
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-[[(1S)-7-[2-[2-[2-[2-[[(4R,7R)-4-acetyl-7-[4-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-10,10-dimethyl-6,9-dioxoundecyl]amino]-2-oxoethoxy]ethoxyamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid?

The IUPAC name of 18-[[(1S)-7-[2-[2-[2-[2-[[(4R,7R)-4-acetyl-7-[4-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-10,10-dimethyl-6,9-dioxoundecyl]amino]-2-oxoethoxy]ethoxyamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid (CID 159919147) is 18-[[(1S)-7-[2-[2-[2-[2-[[(4R,7R)-4-acetyl-7-[4-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-10,10-dimethyl-6,9-dioxoundecyl]amino]-2-oxoethoxy]ethoxyamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid.

What is the SMILES notation for 18-[[(1S)-7-[2-[2-[2-[2-[[(4R,7R)-4-acetyl-7-[4-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-10,10-dimethyl-6,9-dioxoundecyl]amino]-2-oxoethoxy]ethoxyamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid?

The canonical SMILES for 18-[[(1S)-7-[2-[2-[2-[2-[[(4R,7R)-4-acetyl-7-[4-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-10,10-dimethyl-6,9-dioxoundecyl]amino]-2-oxoethoxy]ethoxyamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid is CC(=O)[C@H](CCCNC(=O)COCCONC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)CC(=O)[C@H](CCCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)CC(=O)C(C)(C)C.

What is the InChIKey of 18-[[(1S)-7-[2-[2-[2-[2-[[(4R,7R)-4-acetyl-7-[4-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-10,10-dimethyl-6,9-dioxoundecyl]amino]-2-oxoethoxy]ethoxyamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid?

The InChIKey is KZCOJCYKFFLAPL-NYHRRMBDSA-N. The full InChI is InChI=1S/C89H156N6O27/c1-70(96)71(39-35-51-91-83(105)68-121-62-63-122-95-84(106)69-120-61-57-115-53-36-40-73(97)46-47-75(87(111)112)93-80(102)42-29-25-21-17-13-9-5-7-11-15-19-23-27-31-44-85(107)108)64-77(99)72(65-78(100)89(2,3)4)38-33-34-50-90-82(104)67-119-60-56-116-54-37-41-74(98)66-118-59-58-117-55-52-92-79(101)49-48-76(88(113)114)94-81(103)43-30-26-22-18-14-10-6-8-12-16-20-24-28-32-45-86(109)110/h71-72,75-76H,5-69H2,1-4H3,(H,90,104)(H,91,105)(H,92,101)(H,93,102)(H,94,103)(H,95,106)(H,107,108)(H,109,110)(H,111,112)(H,113,114)/t71-,72-,75+,76+/m1/s1.

What are the key properties of 18-[[(1S)-7-[2-[2-[2-[2-[[(4R,7R)-4-acetyl-7-[4-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-10,10-dimethyl-6,9-dioxoundecyl]amino]-2-oxoethoxy]ethoxyamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid?

18-[[(1S)-7-[2-[2-[2-[2-[[(4R,7R)-4-acetyl-7-[4-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-10,10-dimethyl-6,9-dioxoundecyl]amino]-2-oxoethoxy]ethoxyamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid has a molecular weight of 1742.24 g/mol, XLogP of 11.29, 91 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[(1S)-7-[2-[2-[2-[2-[[(4R,7R)-4-acetyl-7-[4-[[2-[2-[5-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]butyl]-10,10-dimethyl-6,9-dioxoundecyl]amino]-2-oxoethoxy]ethoxyamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 159919147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).