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

C29H30N4O7S — CID 90431988

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

4-[[[(1R)-1-carboxyethyl]-[2-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]methyl]thiophene-2-carboxylic acid (PubChem CID 90431988) has the molecular formula C29H30N4O7S and a molecular weight of 578.65 g/mol. Its IUPAC name is 4-[[[(1R)-1-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-[[[(1R)-1-carboxyethyl]-[2-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]methyl]thiophene-2-carboxylic acid
• PubChem CID: 90431988
• Molecular Formula: C29H30N4O7S
• Molecular Weight: 578.65 g/mol
• Exact Mass: 578.18
• IUPAC Name: 4-[[[(1R)-1-carboxyethyl]-[2-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]methyl]thiophene-2-carboxylic acid
• SMILES: C[C@H](C(=O)O)N(Cc1csc(C(=O)O)c1)C(=O)CC1CCCc2cc(OC(=O)c3ccc(N=C(N)N)cc3)ccc21
• InChI: InChI=1S/C29H30N4O7S/c1-16(26(35)36)33(14-17-11-24(27(37)38)41-15-17)25(34)13-20-4-2-3-19-12-22(9-10-23(19)20)40-28(39)18-5-7-21(8-6-18)32-29(30)31/h5-12,15-16,20H,2-4,13-14H2,1H3,(H,35,36)(H,37,38)(H4,30,31,32)/t16-,20?/m1/s1
• InChIKey: AMMOVVKIJGXANX-QRIPLOBPSA-N
• XLogP: 3.88
• TPSA: 185.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• 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-[[[(1R)-1-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-[[[(1R)-1-carboxyethyl]-[2-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]methyl]thiophene-2-carboxylic acid (CID 90431988) is 4-[[[(1R)-1-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-[[[(1R)-1-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-[[[(1R)-1-carboxyethyl]-[2-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]methyl]thiophene-2-carboxylic acid is C[C@H](C(=O)O)N(Cc1csc(C(=O)O)c1)C(=O)CC1CCCc2cc(OC(=O)c3ccc(N=C(N)N)cc3)ccc21.

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

The InChIKey is AMMOVVKIJGXANX-QRIPLOBPSA-N. The full InChI is InChI=1S/C29H30N4O7S/c1-16(26(35)36)33(14-17-11-24(27(37)38)41-15-17)25(34)13-20-4-2-3-19-12-22(9-10-23(19)20)40-28(39)18-5-7-21(8-6-18)32-29(30)31/h5-12,15-16,20H,2-4,13-14H2,1H3,(H,35,36)(H,37,38)(H4,30,31,32)/t16-,20?/m1/s1.

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

4-[[[(1R)-1-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, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[(1R)-1-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 90431988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).