5-amino-4-[[2-[[4-carboxy-2-[[2-[[2-[(2-methoxynaphthalene-1-carbonyl)amino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]-5-oxopentanoic acid

C36H42N6O14S — CID 142046839

About 5-amino-4-[[2-[[4-carboxy-2-[[2-[[2-[(2-methoxynaphthalene-1-carbonyl)amino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]-5-oxopentanoic acid

5-amino-4-[[2-[[4-carboxy-2-[[2-[[2-[(2-methoxynaphthalene-1-carbonyl)amino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]-5-oxopentanoic acid (PubChem CID 142046839) has the molecular formula C36H42N6O14S and a molecular weight of 814.83 g/mol. Its IUPAC name is 5-amino-4-[[2-[[4-carboxy-2-[[2-[[2-[(2-methoxynaphthalene-1-carbonyl)amino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-4-[[2-[[4-carboxy-2-[[2-[[2-[(2-methoxynaphthalene-1-carbonyl)amino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]-5-oxopentanoic acid
• PubChem CID: 142046839
• Molecular Formula: C36H42N6O14S
• Molecular Weight: 814.83 g/mol
• Exact Mass: 814.25
• IUPAC Name: 5-amino-4-[[2-[[4-carboxy-2-[[2-[[2-[(2-methoxynaphthalene-1-carbonyl)amino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]-5-oxopentanoic acid
• SMILES: COc1ccc2ccccc2c1C(=O)NC(Cc1ccc(CS(=O)(=O)O)cc1)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCC(=O)O)C(N)=O
• InChI: InChI=1S/C36H42N6O14S/c1-56-27-13-10-22-4-2-3-5-23(22)32(27)36(52)42-26(16-20-6-8-21(9-7-20)19-57(53,54)55)35(51)39-18-29(44)41-25(12-15-31(47)48)34(50)38-17-28(43)40-24(33(37)49)11-14-30(45)46/h2-10,13,24-26H,11-12,14-19H2,1H3,(H2,37,49)(H,38,50)(H,39,51)(H,40,43)(H,41,44)(H,42,52)(H,45,46)(H,47,48)(H,53,54,55)
• InChIKey: ABRDRZNABIHVHJ-UHFFFAOYSA-N
• XLogP: -1.01
• TPSA: 326.79 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	814.83
LogP ≤ 5	-1.01
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[[2-[[4-carboxy-2-[[2-[[2-[(2-methoxynaphthalene-1-carbonyl)amino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-amino-4-[[2-[[4-carboxy-2-[[2-[[2-[(2-methoxynaphthalene-1-carbonyl)amino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]-5-oxopentanoic acid (CID 142046839) is 5-amino-4-[[2-[[4-carboxy-2-[[2-[[2-[(2-methoxynaphthalene-1-carbonyl)amino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-amino-4-[[2-[[4-carboxy-2-[[2-[[2-[(2-methoxynaphthalene-1-carbonyl)amino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-amino-4-[[2-[[4-carboxy-2-[[2-[[2-[(2-methoxynaphthalene-1-carbonyl)amino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]-5-oxopentanoic acid is COc1ccc2ccccc2c1C(=O)NC(Cc1ccc(CS(=O)(=O)O)cc1)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCC(=O)O)C(N)=O.

What is the InChIKey of 5-amino-4-[[2-[[4-carboxy-2-[[2-[[2-[(2-methoxynaphthalene-1-carbonyl)amino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]-5-oxopentanoic acid?

The InChIKey is ABRDRZNABIHVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N6O14S/c1-56-27-13-10-22-4-2-3-5-23(22)32(27)36(52)42-26(16-20-6-8-21(9-7-20)19-57(53,54)55)35(51)39-18-29(44)41-25(12-15-31(47)48)34(50)38-17-28(43)40-24(33(37)49)11-14-30(45)46/h2-10,13,24-26H,11-12,14-19H2,1H3,(H2,37,49)(H,38,50)(H,39,51)(H,40,43)(H,41,44)(H,42,52)(H,45,46)(H,47,48)(H,53,54,55).

What are the key properties of 5-amino-4-[[2-[[4-carboxy-2-[[2-[[2-[(2-methoxynaphthalene-1-carbonyl)amino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]-5-oxopentanoic acid?

5-amino-4-[[2-[[4-carboxy-2-[[2-[[2-[(2-methoxynaphthalene-1-carbonyl)amino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]-5-oxopentanoic acid has a molecular weight of 814.83 g/mol, XLogP of -1.01, 22 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-4-[[2-[[4-carboxy-2-[[2-[[2-[(2-methoxynaphthalene-1-carbonyl)amino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 142046839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).