18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-7-[[(2S)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid

C53H91N7O14 — CID 88881767

About 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-7-[[(2S)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid

18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-7-[[(2S)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid (PubChem CID 88881767) has the molecular formula C53H91N7O14 and a molecular weight of 1050.35 g/mol. Its IUPAC name is 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-7-[[(2S)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-7-[[(2S)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
• PubChem CID: 88881767
• Molecular Formula: C53H91N7O14
• Molecular Weight: 1050.35 g/mol
• Exact Mass: 1049.66
• IUPAC Name: 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-7-[[(2S)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
• SMILES: CN[C@@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)CN[C@@H](Cc1ccc(C)cc1)C(N)=O
• InChI: InChI=1S/C53H91N7O14/c1-41-22-24-42(25-23-41)37-45(52(54)68)59-38-46(61)43(55-2)19-17-18-28-56-49(64)39-73-35-34-72-32-30-58-50(65)40-74-36-33-71-31-29-57-47(62)27-26-44(53(69)70)60-48(63)20-15-13-11-9-7-5-3-4-6-8-10-12-14-16-21-51(66)67/h22-25,43-45,55,59H,3-21,26-40H2,1-2H3,(H2,54,68)(H,56,64)(H,57,62)(H,58,65)(H,60,63)(H,66,67)(H,69,70)/t43-,44-,45-/m0/s1
• InChIKey: HNLGHQUHELXJJI-OFEBPFRVSA-N
• XLogP: 3.40
• TPSA: 312.14 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 51
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1050.35
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-7-[[(2S)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid?

The IUPAC name of 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-7-[[(2S)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid (CID 88881767) is 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-7-[[(2S)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid.

What is the SMILES notation for 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-7-[[(2S)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid?

The canonical SMILES for 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-7-[[(2S)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid is CN[C@@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)CN[C@@H](Cc1ccc(C)cc1)C(N)=O.

What is the InChIKey of 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-7-[[(2S)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid?

The InChIKey is HNLGHQUHELXJJI-OFEBPFRVSA-N. The full InChI is InChI=1S/C53H91N7O14/c1-41-22-24-42(25-23-41)37-45(52(54)68)59-38-46(61)43(55-2)19-17-18-28-56-49(64)39-73-35-34-72-32-30-58-50(65)40-74-36-33-71-31-29-57-47(62)27-26-44(53(69)70)60-48(63)20-15-13-11-9-7-5-3-4-6-8-10-12-14-16-21-51(66)67/h22-25,43-45,55,59H,3-21,26-40H2,1-2H3,(H2,54,68)(H,56,64)(H,57,62)(H,58,65)(H,60,63)(H,66,67)(H,69,70)/t43-,44-,45-/m0/s1.

What are the key properties of 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-7-[[(2S)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid?

18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-7-[[(2S)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid has a molecular weight of 1050.35 g/mol, XLogP of 3.40, 51 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-7-[[(2S)-1-amino-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 88881767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).