21-[2-[2-[2-[2-[2-[[(5R,8S)-8-amino-9-(1H-imidazol-5-yl)-5-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-18-oxohenicosanoic acid;4-oxopentanoic acid

C49H87N5O13 — CID 158801641

About 21-[2-[2-[2-[2-[2-[[(5R,8S)-8-amino-9-(1H-imidazol-5-yl)-5-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-18-oxohenicosanoic acid;4-oxopentanoic acid

21-[2-[2-[2-[2-[2-[[(5R,8S)-8-amino-9-(1H-imidazol-5-yl)-5-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-18-oxohenicosanoic acid;4-oxopentanoic acid (PubChem CID 158801641) has the molecular formula C49H87N5O13 and a molecular weight of 954.26 g/mol. Its IUPAC name is 21-[2-[2-[2-[2-[2-[[(5R,8S)-8-amino-9-(1H-imidazol-5-yl)-5-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-18-oxohenicosanoic acid;4-oxopentanoic acid.

Molecular Properties

• Compound Name: 21-[2-[2-[2-[2-[2-[[(5R,8S)-8-amino-9-(1H-imidazol-5-yl)-5-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-18-oxohenicosanoic acid;4-oxopentanoic acid
• PubChem CID: 158801641
• Molecular Formula: C49H87N5O13
• Molecular Weight: 954.26 g/mol
• Exact Mass: 953.63
• IUPAC Name: 21-[2-[2-[2-[2-[2-[[(5R,8S)-8-amino-9-(1H-imidazol-5-yl)-5-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-18-oxohenicosanoic acid;4-oxopentanoic acid
• SMILES: CC(=O)CCC(=O)O.C[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CCCCCCCCCCCCCCCCC(=O)O)CC(=O)[C@@H](N)Cc1cnc[nH]1
• InChI: InChI=1S/C44H79N5O10.C5H8O3/c1-37(31-41(51)40(45)32-38-33-46-36-49-38)19-16-17-23-47-42(52)34-59-30-28-57-26-24-48-43(53)35-58-29-27-56-25-18-21-39(50)20-14-12-10-8-6-4-2-3-5-7-9-11-13-15-22-44(54)55;1-4(6)2-3-5(7)8/h33,36-37,40H,2-32,34-35,45H2,1H3,(H,46,49)(H,47,52)(H,48,53)(H,54,55);2-3H2,1H3,(H,7,8)/t37-,40+;/m1./s1
• InChIKey: ITOGTVDZPOXPHF-DZPCKCGKSA-N
• XLogP: 6.46
• TPSA: 275.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 47
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	954.26
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21-[2-[2-[2-[2-[2-[[(5R,8S)-8-amino-9-(1H-imidazol-5-yl)-5-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-18-oxohenicosanoic acid;4-oxopentanoic acid?

The IUPAC name of 21-[2-[2-[2-[2-[2-[[(5R,8S)-8-amino-9-(1H-imidazol-5-yl)-5-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-18-oxohenicosanoic acid;4-oxopentanoic acid (CID 158801641) is 21-[2-[2-[2-[2-[2-[[(5R,8S)-8-amino-9-(1H-imidazol-5-yl)-5-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-18-oxohenicosanoic acid;4-oxopentanoic acid.

What is the SMILES notation for 21-[2-[2-[2-[2-[2-[[(5R,8S)-8-amino-9-(1H-imidazol-5-yl)-5-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-18-oxohenicosanoic acid;4-oxopentanoic acid?

The canonical SMILES for 21-[2-[2-[2-[2-[2-[[(5R,8S)-8-amino-9-(1H-imidazol-5-yl)-5-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-18-oxohenicosanoic acid;4-oxopentanoic acid is CC(=O)CCC(=O)O.C[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CCCCCCCCCCCCCCCCC(=O)O)CC(=O)[C@@H](N)Cc1cnc[nH]1.

What is the InChIKey of 21-[2-[2-[2-[2-[2-[[(5R,8S)-8-amino-9-(1H-imidazol-5-yl)-5-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-18-oxohenicosanoic acid;4-oxopentanoic acid?

The InChIKey is ITOGTVDZPOXPHF-DZPCKCGKSA-N. The full InChI is InChI=1S/C44H79N5O10.C5H8O3/c1-37(31-41(51)40(45)32-38-33-46-36-49-38)19-16-17-23-47-42(52)34-59-30-28-57-26-24-48-43(53)35-58-29-27-56-25-18-21-39(50)20-14-12-10-8-6-4-2-3-5-7-9-11-13-15-22-44(54)55;1-4(6)2-3-5(7)8/h33,36-37,40H,2-32,34-35,45H2,1H3,(H,46,49)(H,47,52)(H,48,53)(H,54,55);2-3H2,1H3,(H,7,8)/t37-,40+;/m1./s1.

What are the key properties of 21-[2-[2-[2-[2-[2-[[(5R,8S)-8-amino-9-(1H-imidazol-5-yl)-5-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-18-oxohenicosanoic acid;4-oxopentanoic acid?

21-[2-[2-[2-[2-[2-[[(5R,8S)-8-amino-9-(1H-imidazol-5-yl)-5-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-18-oxohenicosanoic acid;4-oxopentanoic acid has a molecular weight of 954.26 g/mol, XLogP of 6.46, 47 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[2-[2-[2-[2-[2-[[(5R,8S)-8-amino-9-(1H-imidazol-5-yl)-5-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-18-oxohenicosanoic acid;4-oxopentanoic acid is sourced from PubChem (CID 158801641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).