18-[[(2R)-5-[2-[2-[2-[2-[2-[2-[[4-[[(2S)-5-(butylamino)-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentan-2-yl]amino]-18-oxooctadecanoic acid

C49H88N6O15 — CID 88901231

About 18-[[(2R)-5-[2-[2-[2-[2-[2-[2-[[4-[[(2S)-5-(butylamino)-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentan-2-yl]amino]-18-oxooctadecanoic acid

18-[[(2R)-5-[2-[2-[2-[2-[2-[2-[[4-[[(2S)-5-(butylamino)-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentan-2-yl]amino]-18-oxooctadecanoic acid (PubChem CID 88901231) has the molecular formula C49H88N6O15 and a molecular weight of 1001.27 g/mol. Its IUPAC name is 18-[[(2R)-5-[2-[2-[2-[2-[2-[2-[[4-[[(2S)-5-(butylamino)-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentan-2-yl]amino]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: 18-[[(2R)-5-[2-[2-[2-[2-[2-[2-[[4-[[(2S)-5-(butylamino)-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentan-2-yl]amino]-18-oxooctadecanoic acid
• PubChem CID: 88901231
• Molecular Formula: C49H88N6O15
• Molecular Weight: 1001.27 g/mol
• Exact Mass: 1000.63
• IUPAC Name: 18-[[(2R)-5-[2-[2-[2-[2-[2-[2-[[4-[[(2S)-5-(butylamino)-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentan-2-yl]amino]-18-oxooctadecanoic acid
• SMILES: CCCCNC(=O)CC[C@@H](C=O)NC(=O)CCC(NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@@H](C)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O
• InChI: InChI=1S/C49H88N6O15/c1-3-4-27-50-43(58)25-22-40(36-56)54-45(60)26-23-41(49(65)66)55-47(62)38-70-35-33-68-31-29-52-46(61)37-69-34-32-67-30-28-51-42(57)24-21-39(2)53-44(59)19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-48(63)64/h36,39-41H,3-35,37-38H2,1-2H3,(H,50,58)(H,51,57)(H,52,61)(H,53,59)(H,54,60)(H,55,62)(H,63,64)(H,65,66)/t39-,40+,41?/m1/s1
• InChIKey: DPMZFWJFPISOHI-IQOXCYNKSA-N
• XLogP: 3.63
• TPSA: 303.19 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 50
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.27
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-[[(2R)-5-[2-[2-[2-[2-[2-[2-[[4-[[(2S)-5-(butylamino)-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentan-2-yl]amino]-18-oxooctadecanoic acid?

The IUPAC name of 18-[[(2R)-5-[2-[2-[2-[2-[2-[2-[[4-[[(2S)-5-(butylamino)-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentan-2-yl]amino]-18-oxooctadecanoic acid (CID 88901231) is 18-[[(2R)-5-[2-[2-[2-[2-[2-[2-[[4-[[(2S)-5-(butylamino)-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentan-2-yl]amino]-18-oxooctadecanoic acid.

What is the SMILES notation for 18-[[(2R)-5-[2-[2-[2-[2-[2-[2-[[4-[[(2S)-5-(butylamino)-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentan-2-yl]amino]-18-oxooctadecanoic acid?

The canonical SMILES for 18-[[(2R)-5-[2-[2-[2-[2-[2-[2-[[4-[[(2S)-5-(butylamino)-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentan-2-yl]amino]-18-oxooctadecanoic acid is CCCCNC(=O)CC[C@@H](C=O)NC(=O)CCC(NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@@H](C)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O.

What is the InChIKey of 18-[[(2R)-5-[2-[2-[2-[2-[2-[2-[[4-[[(2S)-5-(butylamino)-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentan-2-yl]amino]-18-oxooctadecanoic acid?

The InChIKey is DPMZFWJFPISOHI-IQOXCYNKSA-N. The full InChI is InChI=1S/C49H88N6O15/c1-3-4-27-50-43(58)25-22-40(36-56)54-45(60)26-23-41(49(65)66)55-47(62)38-70-35-33-68-31-29-52-46(61)37-69-34-32-67-30-28-51-42(57)24-21-39(2)53-44(59)19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-48(63)64/h36,39-41H,3-35,37-38H2,1-2H3,(H,50,58)(H,51,57)(H,52,61)(H,53,59)(H,54,60)(H,55,62)(H,63,64)(H,65,66)/t39-,40+,41?/m1/s1.

What are the key properties of 18-[[(2R)-5-[2-[2-[2-[2-[2-[2-[[4-[[(2S)-5-(butylamino)-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentan-2-yl]amino]-18-oxooctadecanoic acid?

18-[[(2R)-5-[2-[2-[2-[2-[2-[2-[[4-[[(2S)-5-(butylamino)-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentan-2-yl]amino]-18-oxooctadecanoic acid has a molecular weight of 1001.27 g/mol, XLogP of 3.63, 50 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[(2R)-5-[2-[2-[2-[2-[2-[2-[[4-[[(2S)-5-(butylamino)-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentan-2-yl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 88901231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).