3-[[carboxymethyl-[2-[(1S)-6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]methyl]benzoic acid

C30H30N4O7 — CID 85469791

About 3-[[carboxymethyl-[2-[(1S)-6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]methyl]benzoic acid

3-[[carboxymethyl-[2-[(1S)-6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]methyl]benzoic acid (PubChem CID 85469791) has the molecular formula C30H30N4O7 and a molecular weight of 558.59 g/mol. Its IUPAC name is 3-[[carboxymethyl-[2-[(1S)-6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[carboxymethyl-[2-[(1S)-6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]methyl]benzoic acid
• PubChem CID: 85469791
• Molecular Formula: C30H30N4O7
• Molecular Weight: 558.59 g/mol
• Exact Mass: 558.21
• IUPAC Name: 3-[[carboxymethyl-[2-[(1S)-6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]methyl]benzoic acid
• SMILES: NC(N)=Nc1ccc(C(=O)Oc2ccc3c(c2)CCC[C@H]3CC(=O)N(CC(=O)O)Cc2cccc(C(=O)O)c2)cc1
• InChI: InChI=1S/C30H30N4O7/c31-30(32)33-23-9-7-19(8-10-23)29(40)41-24-11-12-25-20(14-24)4-2-5-21(25)15-26(35)34(17-27(36)37)16-18-3-1-6-22(13-18)28(38)39/h1,3,6-14,21H,2,4-5,15-17H2,(H,36,37)(H,38,39)(H4,31,32,33)/t21-/m0/s1
• InChIKey: PWCRHTWTQQYJHL-NRFANRHFSA-N
• XLogP: 3.43
• TPSA: 185.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.59
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[carboxymethyl-[2-[(1S)-6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]methyl]benzoic acid?

The IUPAC name of 3-[[carboxymethyl-[2-[(1S)-6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]methyl]benzoic acid (CID 85469791) is 3-[[carboxymethyl-[2-[(1S)-6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]methyl]benzoic acid.

What is the SMILES notation for 3-[[carboxymethyl-[2-[(1S)-6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]methyl]benzoic acid?

The canonical SMILES for 3-[[carboxymethyl-[2-[(1S)-6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]methyl]benzoic acid is NC(N)=Nc1ccc(C(=O)Oc2ccc3c(c2)CCC[C@H]3CC(=O)N(CC(=O)O)Cc2cccc(C(=O)O)c2)cc1.

What is the InChIKey of 3-[[carboxymethyl-[2-[(1S)-6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]methyl]benzoic acid?

The InChIKey is PWCRHTWTQQYJHL-NRFANRHFSA-N. The full InChI is InChI=1S/C30H30N4O7/c31-30(32)33-23-9-7-19(8-10-23)29(40)41-24-11-12-25-20(14-24)4-2-5-21(25)15-26(35)34(17-27(36)37)16-18-3-1-6-22(13-18)28(38)39/h1,3,6-14,21H,2,4-5,15-17H2,(H,36,37)(H,38,39)(H4,31,32,33)/t21-/m0/s1.

What are the key properties of 3-[[carboxymethyl-[2-[(1S)-6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]methyl]benzoic acid?

3-[[carboxymethyl-[2-[(1S)-6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]methyl]benzoic acid has a molecular weight of 558.59 g/mol, XLogP of 3.43, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[carboxymethyl-[2-[(1S)-6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 85469791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).