3-[5-[[(2R)-2-acetamido-3-[4-(2-carboxy-N-oxaloanilino)naphthalen-1-yl]propanoyl]amino]pentoxy]naphthalene-2-carboxylic acid

C40H37N3O10 — CID 45267908

About 3-[5-[[(2R)-2-acetamido-3-[4-(2-carboxy-N-oxaloanilino)naphthalen-1-yl]propanoyl]amino]pentoxy]naphthalene-2-carboxylic acid

3-[5-[[(2R)-2-acetamido-3-[4-(2-carboxy-N-oxaloanilino)naphthalen-1-yl]propanoyl]amino]pentoxy]naphthalene-2-carboxylic acid (PubChem CID 45267908) has the molecular formula C40H37N3O10 and a molecular weight of 719.75 g/mol. Its IUPAC name is 3-[5-[[(2R)-2-acetamido-3-[4-(2-carboxy-N-oxaloanilino)naphthalen-1-yl]propanoyl]amino]pentoxy]naphthalene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[5-[[(2R)-2-acetamido-3-[4-(2-carboxy-N-oxaloanilino)naphthalen-1-yl]propanoyl]amino]pentoxy]naphthalene-2-carboxylic acid
• PubChem CID: 45267908
• Molecular Formula: C40H37N3O10
• Molecular Weight: 719.75 g/mol
• Exact Mass: 719.25
• IUPAC Name: 3-[5-[[(2R)-2-acetamido-3-[4-(2-carboxy-N-oxaloanilino)naphthalen-1-yl]propanoyl]amino]pentoxy]naphthalene-2-carboxylic acid
• SMILES: CC(=O)N[C@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c2ccccc12)C(=O)NCCCCCOc1cc2ccccc2cc1C(=O)O
• InChI: InChI=1S/C40H37N3O10/c1-24(44)42-32(36(45)41-19-9-2-10-20-53-35-23-26-12-4-3-11-25(26)21-31(35)39(49)50)22-27-17-18-34(29-14-6-5-13-28(27)29)43(37(46)40(51)52)33-16-8-7-15-30(33)38(47)48/h3-8,11-18,21,23,32H,2,9-10,19-20,22H2,1H3,(H,41,45)(H,42,44)(H,47,48)(H,49,50)(H,51,52)/t32-/m1/s1
• InChIKey: URRKGBLRIVECAH-JGCGQSQUSA-N
• XLogP: 5.55
• TPSA: 199.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.75
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(2R)-2-acetamido-3-[4-(2-carboxy-N-oxaloanilino)naphthalen-1-yl]propanoyl]amino]pentoxy]naphthalene-2-carboxylic acid?

The IUPAC name of 3-[5-[[(2R)-2-acetamido-3-[4-(2-carboxy-N-oxaloanilino)naphthalen-1-yl]propanoyl]amino]pentoxy]naphthalene-2-carboxylic acid (CID 45267908) is 3-[5-[[(2R)-2-acetamido-3-[4-(2-carboxy-N-oxaloanilino)naphthalen-1-yl]propanoyl]amino]pentoxy]naphthalene-2-carboxylic acid.

What is the SMILES notation for 3-[5-[[(2R)-2-acetamido-3-[4-(2-carboxy-N-oxaloanilino)naphthalen-1-yl]propanoyl]amino]pentoxy]naphthalene-2-carboxylic acid?

The canonical SMILES for 3-[5-[[(2R)-2-acetamido-3-[4-(2-carboxy-N-oxaloanilino)naphthalen-1-yl]propanoyl]amino]pentoxy]naphthalene-2-carboxylic acid is CC(=O)N[C@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c2ccccc12)C(=O)NCCCCCOc1cc2ccccc2cc1C(=O)O.

What is the InChIKey of 3-[5-[[(2R)-2-acetamido-3-[4-(2-carboxy-N-oxaloanilino)naphthalen-1-yl]propanoyl]amino]pentoxy]naphthalene-2-carboxylic acid?

The InChIKey is URRKGBLRIVECAH-JGCGQSQUSA-N. The full InChI is InChI=1S/C40H37N3O10/c1-24(44)42-32(36(45)41-19-9-2-10-20-53-35-23-26-12-4-3-11-25(26)21-31(35)39(49)50)22-27-17-18-34(29-14-6-5-13-28(27)29)43(37(46)40(51)52)33-16-8-7-15-30(33)38(47)48/h3-8,11-18,21,23,32H,2,9-10,19-20,22H2,1H3,(H,41,45)(H,42,44)(H,47,48)(H,49,50)(H,51,52)/t32-/m1/s1.

What are the key properties of 3-[5-[[(2R)-2-acetamido-3-[4-(2-carboxy-N-oxaloanilino)naphthalen-1-yl]propanoyl]amino]pentoxy]naphthalene-2-carboxylic acid?

3-[5-[[(2R)-2-acetamido-3-[4-(2-carboxy-N-oxaloanilino)naphthalen-1-yl]propanoyl]amino]pentoxy]naphthalene-2-carboxylic acid has a molecular weight of 719.75 g/mol, XLogP of 5.55, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[(2R)-2-acetamido-3-[4-(2-carboxy-N-oxaloanilino)naphthalen-1-yl]propanoyl]amino]pentoxy]naphthalene-2-carboxylic acid is sourced from PubChem (CID 45267908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).