2-amino-5-[[1-(carboxymethylamino)-3-(5-hydroxy-1-methoxy-1-oxoicosa-7,9,11,14-tetraen-6-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C31H49N3O9S — CID 85193335

About 2-amino-5-[[1-(carboxymethylamino)-3-(5-hydroxy-1-methoxy-1-oxoicosa-7,9,11,14-tetraen-6-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

2-amino-5-[[1-(carboxymethylamino)-3-(5-hydroxy-1-methoxy-1-oxoicosa-7,9,11,14-tetraen-6-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 85193335) has the molecular formula C31H49N3O9S and a molecular weight of 639.81 g/mol. Its IUPAC name is 2-amino-5-[[1-(carboxymethylamino)-3-(5-hydroxy-1-methoxy-1-oxoicosa-7,9,11,14-tetraen-6-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-amino-5-[[1-(carboxymethylamino)-3-(5-hydroxy-1-methoxy-1-oxoicosa-7,9,11,14-tetraen-6-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 85193335
• Molecular Formula: C31H49N3O9S
• Molecular Weight: 639.81 g/mol
• Exact Mass: 639.32
• IUPAC Name: 2-amino-5-[[1-(carboxymethylamino)-3-(5-hydroxy-1-methoxy-1-oxoicosa-7,9,11,14-tetraen-6-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CCCCCC=CCC=CC=CC=CC(SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(O)CCCC(=O)OC
• InChI: InChI=1S/C31H49N3O9S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-26(25(35)16-15-18-29(39)43-2)44-22-24(30(40)33-21-28(37)38)34-27(36)20-19-23(32)31(41)42/h7-8,10-14,17,23-26,35H,3-6,9,15-16,18-22,32H2,1-2H3,(H,33,40)(H,34,36)(H,37,38)(H,41,42)
• InChIKey: NEICPYXCIYSWOH-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 205.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.81
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[1-(carboxymethylamino)-3-(5-hydroxy-1-methoxy-1-oxoicosa-7,9,11,14-tetraen-6-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 2-amino-5-[[1-(carboxymethylamino)-3-(5-hydroxy-1-methoxy-1-oxoicosa-7,9,11,14-tetraen-6-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 85193335) is 2-amino-5-[[1-(carboxymethylamino)-3-(5-hydroxy-1-methoxy-1-oxoicosa-7,9,11,14-tetraen-6-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 2-amino-5-[[1-(carboxymethylamino)-3-(5-hydroxy-1-methoxy-1-oxoicosa-7,9,11,14-tetraen-6-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 2-amino-5-[[1-(carboxymethylamino)-3-(5-hydroxy-1-methoxy-1-oxoicosa-7,9,11,14-tetraen-6-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CCCCCC=CCC=CC=CC=CC(SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(O)CCCC(=O)OC.

What is the InChIKey of 2-amino-5-[[1-(carboxymethylamino)-3-(5-hydroxy-1-methoxy-1-oxoicosa-7,9,11,14-tetraen-6-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is NEICPYXCIYSWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49N3O9S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-26(25(35)16-15-18-29(39)43-2)44-22-24(30(40)33-21-28(37)38)34-27(36)20-19-23(32)31(41)42/h7-8,10-14,17,23-26,35H,3-6,9,15-16,18-22,32H2,1-2H3,(H,33,40)(H,34,36)(H,37,38)(H,41,42).

What are the key properties of 2-amino-5-[[1-(carboxymethylamino)-3-(5-hydroxy-1-methoxy-1-oxoicosa-7,9,11,14-tetraen-6-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

2-amino-5-[[1-(carboxymethylamino)-3-(5-hydroxy-1-methoxy-1-oxoicosa-7,9,11,14-tetraen-6-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 639.81 g/mol, XLogP of 2.87, 25 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[[1-(carboxymethylamino)-3-(5-hydroxy-1-methoxy-1-oxoicosa-7,9,11,14-tetraen-6-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 85193335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).