4-[[2-carboxyethyl-[2-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]methyl]thiophene-2-carboxylic acid

C29H30N4O7S — CID 90431981

About 4-[[2-carboxyethyl-[2-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]methyl]thiophene-2-carboxylic acid

4-[[2-carboxyethyl-[2-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]methyl]thiophene-2-carboxylic acid (PubChem CID 90431981) has the molecular formula C29H30N4O7S and a molecular weight of 578.65 g/mol. Its IUPAC name is 4-[[2-carboxyethyl-[2-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[2-carboxyethyl-[2-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]methyl]thiophene-2-carboxylic acid
• PubChem CID: 90431981
• Molecular Formula: C29H30N4O7S
• Molecular Weight: 578.65 g/mol
• Exact Mass: 578.18
• IUPAC Name: 4-[[2-carboxyethyl-[2-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]methyl]thiophene-2-carboxylic acid
• SMILES: NC(N)=Nc1ccc(C(=O)Oc2ccc3c(c2)CCCC3CC(=O)N(CCC(=O)O)Cc2csc(C(=O)O)c2)cc1
• InChI: InChI=1S/C29H30N4O7S/c30-29(31)32-21-6-4-18(5-7-21)28(39)40-22-8-9-23-19(13-22)2-1-3-20(23)14-25(34)33(11-10-26(35)36)15-17-12-24(27(37)38)41-16-17/h4-9,12-13,16,20H,1-3,10-11,14-15H2,(H,35,36)(H,37,38)(H4,30,31,32)
• InChIKey: OWQJCZAHBQWYKE-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 185.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.65
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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 4-[[2-carboxyethyl-[2-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]methyl]thiophene-2-carboxylic acid?

The IUPAC name of 4-[[2-carboxyethyl-[2-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]methyl]thiophene-2-carboxylic acid (CID 90431981) is 4-[[2-carboxyethyl-[2-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]methyl]thiophene-2-carboxylic acid.

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

The canonical SMILES for 4-[[2-carboxyethyl-[2-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]methyl]thiophene-2-carboxylic acid is NC(N)=Nc1ccc(C(=O)Oc2ccc3c(c2)CCCC3CC(=O)N(CCC(=O)O)Cc2csc(C(=O)O)c2)cc1.

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

The InChIKey is OWQJCZAHBQWYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O7S/c30-29(31)32-21-6-4-18(5-7-21)28(39)40-22-8-9-23-19(13-22)2-1-3-20(23)14-25(34)33(11-10-26(35)36)15-17-12-24(27(37)38)41-16-17/h4-9,12-13,16,20H,1-3,10-11,14-15H2,(H,35,36)(H,37,38)(H4,30,31,32).

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

4-[[2-carboxyethyl-[2-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 578.65 g/mol, XLogP of 3.88, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-carboxyethyl-[2-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 90431981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).