N-[2-[2-[2-[[(5R,8R)-5-acetyl-8-amino-9-hydroxy-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethyl]propanamide;(2R)-2-[6-(2-methoxyethoxy)-3-oxohexyl]-4-oxohenicosanedioic acid;molecular hydrogen

C50H93N3O15 — CID 160895727

About N-[2-[2-[2-[[(5R,8R)-5-acetyl-8-amino-9-hydroxy-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethyl]propanamide;(2R)-2-[6-(2-methoxyethoxy)-3-oxohexyl]-4-oxohenicosanedioic acid;molecular hydrogen

N-[2-[2-[2-[[(5R,8R)-5-acetyl-8-amino-9-hydroxy-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethyl]propanamide;(2R)-2-[6-(2-methoxyethoxy)-3-oxohexyl]-4-oxohenicosanedioic acid;molecular hydrogen (PubChem CID 160895727) has the molecular formula C50H93N3O15 and a molecular weight of 976.30 g/mol. Its IUPAC name is N-[2-[2-[2-[[(5R,8R)-5-acetyl-8-amino-9-hydroxy-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethyl]propanamide;(2R)-2-[6-(2-methoxyethoxy)-3-oxohexyl]-4-oxohenicosanedioic acid;molecular hydrogen.

Molecular Properties

• Compound Name: N-[2-[2-[2-[[(5R,8R)-5-acetyl-8-amino-9-hydroxy-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethyl]propanamide;(2R)-2-[6-(2-methoxyethoxy)-3-oxohexyl]-4-oxohenicosanedioic acid;molecular hydrogen
• PubChem CID: 160895727
• Molecular Formula: C50H93N3O15
• Molecular Weight: 976.30 g/mol
• Exact Mass: 975.66
• IUPAC Name: N-[2-[2-[2-[[(5R,8R)-5-acetyl-8-amino-9-hydroxy-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethyl]propanamide;(2R)-2-[6-(2-methoxyethoxy)-3-oxohexyl]-4-oxohenicosanedioic acid;molecular hydrogen
• SMILES: CCC(=O)NCCOCCOCC(=O)NCCCC[C@H](CC(=O)[C@H](N)CO)C(C)=O.COCCOCCCC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O.[H][H]
• InChI: InChI=1S/C30H54O8.C20H37N3O7.H2/c1-37-23-24-38-22-16-18-27(31)21-20-26(30(35)36)25-28(32)17-14-12-10-8-6-4-2-3-5-7-9-11-13-15-19-29(33)34;1-3-19(27)23-8-9-29-10-11-30-14-20(28)22-7-5-4-6-16(15(2)25)12-18(26)17(21)13-24;/h26H,2-25H2,1H3,(H,33,34)(H,35,36);16-17,24H,3-14,21H2,1-2H3,(H,22,28)(H,23,27);1H/t26-;16-,17-;/m11./s1
• InChIKey: SOVSVZNUWBCZKH-LWYPTOAOSA-N
• XLogP: 6.33
• TPSA: 284.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 49
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	976.30
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	6
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 N-[2-[2-[2-[[(5R,8R)-5-acetyl-8-amino-9-hydroxy-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethyl]propanamide;(2R)-2-[6-(2-methoxyethoxy)-3-oxohexyl]-4-oxohenicosanedioic acid;molecular hydrogen?

The IUPAC name of N-[2-[2-[2-[[(5R,8R)-5-acetyl-8-amino-9-hydroxy-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethyl]propanamide;(2R)-2-[6-(2-methoxyethoxy)-3-oxohexyl]-4-oxohenicosanedioic acid;molecular hydrogen (CID 160895727) is N-[2-[2-[2-[[(5R,8R)-5-acetyl-8-amino-9-hydroxy-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethyl]propanamide;(2R)-2-[6-(2-methoxyethoxy)-3-oxohexyl]-4-oxohenicosanedioic acid;molecular hydrogen.

What is the SMILES notation for N-[2-[2-[2-[[(5R,8R)-5-acetyl-8-amino-9-hydroxy-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethyl]propanamide;(2R)-2-[6-(2-methoxyethoxy)-3-oxohexyl]-4-oxohenicosanedioic acid;molecular hydrogen?

The canonical SMILES for N-[2-[2-[2-[[(5R,8R)-5-acetyl-8-amino-9-hydroxy-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethyl]propanamide;(2R)-2-[6-(2-methoxyethoxy)-3-oxohexyl]-4-oxohenicosanedioic acid;molecular hydrogen is CCC(=O)NCCOCCOCC(=O)NCCCC[C@H](CC(=O)[C@H](N)CO)C(C)=O.COCCOCCCC(=O)CC[C@H](CC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O.[H][H].

What is the InChIKey of N-[2-[2-[2-[[(5R,8R)-5-acetyl-8-amino-9-hydroxy-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethyl]propanamide;(2R)-2-[6-(2-methoxyethoxy)-3-oxohexyl]-4-oxohenicosanedioic acid;molecular hydrogen?

The InChIKey is SOVSVZNUWBCZKH-LWYPTOAOSA-N. The full InChI is InChI=1S/C30H54O8.C20H37N3O7.H2/c1-37-23-24-38-22-16-18-27(31)21-20-26(30(35)36)25-28(32)17-14-12-10-8-6-4-2-3-5-7-9-11-13-15-19-29(33)34;1-3-19(27)23-8-9-29-10-11-30-14-20(28)22-7-5-4-6-16(15(2)25)12-18(26)17(21)13-24;/h26H,2-25H2,1H3,(H,33,34)(H,35,36);16-17,24H,3-14,21H2,1-2H3,(H,22,28)(H,23,27);1H/t26-;16-,17-;/m11./s1.

What are the key properties of N-[2-[2-[2-[[(5R,8R)-5-acetyl-8-amino-9-hydroxy-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethyl]propanamide;(2R)-2-[6-(2-methoxyethoxy)-3-oxohexyl]-4-oxohenicosanedioic acid;molecular hydrogen?

N-[2-[2-[2-[[(5R,8R)-5-acetyl-8-amino-9-hydroxy-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethyl]propanamide;(2R)-2-[6-(2-methoxyethoxy)-3-oxohexyl]-4-oxohenicosanedioic acid;molecular hydrogen has a molecular weight of 976.30 g/mol, XLogP of 6.33, 49 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[[(5R,8R)-5-acetyl-8-amino-9-hydroxy-7-oxononyl]amino]-2-oxoethoxy]ethoxy]ethyl]propanamide;(2R)-2-[6-(2-methoxyethoxy)-3-oxohexyl]-4-oxohenicosanedioic acid;molecular hydrogen is sourced from PubChem (CID 160895727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).