2-[4-[[[2-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-(2-nitroso-2-oxoethyl)amino]methyl]phenyl]acetic acid

C31H31N5O7 — CID 90432245

About 2-[4-[[[2-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-(2-nitroso-2-oxoethyl)amino]methyl]phenyl]acetic acid

2-[4-[[[2-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-(2-nitroso-2-oxoethyl)amino]methyl]phenyl]acetic acid (PubChem CID 90432245) has the molecular formula C31H31N5O7 and a molecular weight of 585.62 g/mol. Its IUPAC name is 2-[4-[[[2-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-(2-nitroso-2-oxoethyl)amino]methyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[[2-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-(2-nitroso-2-oxoethyl)amino]methyl]phenyl]acetic acid
• PubChem CID: 90432245
• Molecular Formula: C31H31N5O7
• Molecular Weight: 585.62 g/mol
• Exact Mass: 585.22
• IUPAC Name: 2-[4-[[[2-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-(2-nitroso-2-oxoethyl)amino]methyl]phenyl]acetic acid
• SMILES: NC(N)=Nc1ccc(C(=O)Oc2ccc3c(c2)CCCC3CC(=O)N(CC(=O)N=O)Cc2ccc(CC(=O)O)cc2)cc1
• InChI: InChI=1S/C31H31N5O7/c32-31(33)34-24-10-8-21(9-11-24)30(41)43-25-12-13-26-22(15-25)2-1-3-23(26)16-28(38)36(18-27(37)35-42)17-20-6-4-19(5-7-20)14-29(39)40/h4-13,15,23H,1-3,14,16-18H2,(H,39,40)(H4,32,33,34)
• InChIKey: OWWPABKPNXJSEW-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 194.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.62
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
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 2-[4-[[[2-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-(2-nitroso-2-oxoethyl)amino]methyl]phenyl]acetic acid?

The IUPAC name of 2-[4-[[[2-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-(2-nitroso-2-oxoethyl)amino]methyl]phenyl]acetic acid (CID 90432245) is 2-[4-[[[2-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-(2-nitroso-2-oxoethyl)amino]methyl]phenyl]acetic acid.

What is the SMILES notation for 2-[4-[[[2-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-(2-nitroso-2-oxoethyl)amino]methyl]phenyl]acetic acid?

The canonical SMILES for 2-[4-[[[2-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-(2-nitroso-2-oxoethyl)amino]methyl]phenyl]acetic acid is NC(N)=Nc1ccc(C(=O)Oc2ccc3c(c2)CCCC3CC(=O)N(CC(=O)N=O)Cc2ccc(CC(=O)O)cc2)cc1.

What is the InChIKey of 2-[4-[[[2-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-(2-nitroso-2-oxoethyl)amino]methyl]phenyl]acetic acid?

The InChIKey is OWWPABKPNXJSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O7/c32-31(33)34-24-10-8-21(9-11-24)30(41)43-25-12-13-26-22(15-25)2-1-3-23(26)16-28(38)36(18-27(37)35-42)17-20-6-4-19(5-7-20)14-29(39)40/h4-13,15,23H,1-3,14,16-18H2,(H,39,40)(H4,32,33,34).

What are the key properties of 2-[4-[[[2-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-(2-nitroso-2-oxoethyl)amino]methyl]phenyl]acetic acid?

2-[4-[[[2-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-(2-nitroso-2-oxoethyl)amino]methyl]phenyl]acetic acid has a molecular weight of 585.62 g/mol, XLogP of 3.57, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[[2-[6-[4-(diaminomethylideneamino)benzoyl]oxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-(2-nitroso-2-oxoethyl)amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 90432245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).