18-[2-[2-[2-[2-[2-[2-[[(5R)-8-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(carboxymethylcarbamoyl)-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid;molecular hydrogen

C49H88N8O14 — CID 159929650

About 18-[2-[2-[2-[2-[2-[2-[[(5R)-8-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(carboxymethylcarbamoyl)-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid;molecular hydrogen

18-[2-[2-[2-[2-[2-[2-[[(5R)-8-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(carboxymethylcarbamoyl)-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid;molecular hydrogen (PubChem CID 159929650) has the molecular formula C49H88N8O14 and a molecular weight of 1013.28 g/mol. Its IUPAC name is 18-[2-[2-[2-[2-[2-[2-[[(5R)-8-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(carboxymethylcarbamoyl)-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid;molecular hydrogen.

Molecular Properties

• Compound Name: 18-[2-[2-[2-[2-[2-[2-[[(5R)-8-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(carboxymethylcarbamoyl)-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid;molecular hydrogen
• PubChem CID: 159929650
• Molecular Formula: C49H88N8O14
• Molecular Weight: 1013.28 g/mol
• Exact Mass: 1012.64
• IUPAC Name: 18-[2-[2-[2-[2-[2-[2-[[(5R)-8-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(carboxymethylcarbamoyl)-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid;molecular hydrogen
• SMILES: CC(C)(NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)C[C@@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)NCC(=O)O.[H][H]
• InChI: InChI=1S/C49H86N8O14.H2/c1-49(2,57-48(67)40(50)32-39-33-51-37-56-39)41(58)31-38(47(66)55-34-46(64)65)19-17-18-22-52-43(60)35-70-29-28-69-26-24-54-44(61)36-71-30-27-68-25-23-53-42(59)20-15-13-11-9-7-5-3-4-6-8-10-12-14-16-21-45(62)63;/h33,37-38,40H,3-32,34-36,50H2,1-2H3,(H,51,56)(H,52,60)(H,53,59)(H,54,61)(H,55,66)(H,57,67)(H,62,63)(H,64,65);1H/t38-,40+;/m1./s1
• InChIKey: NZLXYSBRGLZDSP-NYGZDFFHSA-N
• XLogP: 3.11
• TPSA: 328.79 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 48
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.28
LogP ≤ 5	3.11
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-[2-[2-[2-[2-[2-[2-[[(5R)-8-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(carboxymethylcarbamoyl)-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid;molecular hydrogen?

The IUPAC name of 18-[2-[2-[2-[2-[2-[2-[[(5R)-8-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(carboxymethylcarbamoyl)-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid;molecular hydrogen (CID 159929650) is 18-[2-[2-[2-[2-[2-[2-[[(5R)-8-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(carboxymethylcarbamoyl)-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid;molecular hydrogen.

What is the SMILES notation for 18-[2-[2-[2-[2-[2-[2-[[(5R)-8-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(carboxymethylcarbamoyl)-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid;molecular hydrogen?

The canonical SMILES for 18-[2-[2-[2-[2-[2-[2-[[(5R)-8-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(carboxymethylcarbamoyl)-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid;molecular hydrogen is CC(C)(NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)C[C@@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)NCC(=O)O.[H][H].

What is the InChIKey of 18-[2-[2-[2-[2-[2-[2-[[(5R)-8-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(carboxymethylcarbamoyl)-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid;molecular hydrogen?

The InChIKey is NZLXYSBRGLZDSP-NYGZDFFHSA-N. The full InChI is InChI=1S/C49H86N8O14.H2/c1-49(2,57-48(67)40(50)32-39-33-51-37-56-39)41(58)31-38(47(66)55-34-46(64)65)19-17-18-22-52-43(60)35-70-29-28-69-26-24-54-44(61)36-71-30-27-68-25-23-53-42(59)20-15-13-11-9-7-5-3-4-6-8-10-12-14-16-21-45(62)63;/h33,37-38,40H,3-32,34-36,50H2,1-2H3,(H,51,56)(H,52,60)(H,53,59)(H,54,61)(H,55,66)(H,57,67)(H,62,63)(H,64,65);1H/t38-,40+;/m1./s1.

What are the key properties of 18-[2-[2-[2-[2-[2-[2-[[(5R)-8-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(carboxymethylcarbamoyl)-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid;molecular hydrogen?

18-[2-[2-[2-[2-[2-[2-[[(5R)-8-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(carboxymethylcarbamoyl)-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid;molecular hydrogen has a molecular weight of 1013.28 g/mol, XLogP of 3.11, 48 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[2-[2-[2-[2-[2-[2-[[(5R)-8-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(carboxymethylcarbamoyl)-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid;molecular hydrogen is sourced from PubChem (CID 159929650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).