3-amino-N-benzyl-5-[2-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-(2,2-dimethylhydrazinyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]benzamide

C32H33N7O4 — CID 10231882

About 3-amino-N-benzyl-5-[2-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-(2,2-dimethylhydrazinyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]benzamide

3-amino-N-benzyl-5-[2-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-(2,2-dimethylhydrazinyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]benzamide (PubChem CID 10231882) has the molecular formula C32H33N7O4 and a molecular weight of 579.66 g/mol. Its IUPAC name is 3-amino-N-benzyl-5-[2-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-(2,2-dimethylhydrazinyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]benzamide.

Molecular Properties

• Compound Name: 3-amino-N-benzyl-5-[2-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-(2,2-dimethylhydrazinyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]benzamide
• PubChem CID: 10231882
• Molecular Formula: C32H33N7O4
• Molecular Weight: 579.66 g/mol
• Exact Mass: 579.26
• IUPAC Name: 3-amino-N-benzyl-5-[2-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-(2,2-dimethylhydrazinyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]benzamide
• SMILES: [H]/N=C(\N)c1ccc(CNC(=O)CC2=C(c3cc(N)cc(C(=O)NCc4ccccc4)c3)C(=O)C=C(NN(C)C)C2=O)cc1
• InChI: InChI=1S/C32H33N7O4/c1-39(2)38-26-16-27(40)29(22-12-23(14-24(33)13-22)32(43)37-18-19-6-4-3-5-7-19)25(30(26)42)15-28(41)36-17-20-8-10-21(11-9-20)31(34)35/h3-14,16,38H,15,17-18,33H2,1-2H3,(H3,34,35)(H,36,41)(H,37,43)
• InChIKey: CCQSGAUNDZSRKF-UHFFFAOYSA-N
• XLogP: 2.04
• TPSA: 183.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.66
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-benzyl-5-[2-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-(2,2-dimethylhydrazinyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]benzamide?

The IUPAC name of 3-amino-N-benzyl-5-[2-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-(2,2-dimethylhydrazinyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]benzamide (CID 10231882) is 3-amino-N-benzyl-5-[2-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-(2,2-dimethylhydrazinyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]benzamide.

What is the SMILES notation for 3-amino-N-benzyl-5-[2-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-(2,2-dimethylhydrazinyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]benzamide?

The canonical SMILES for 3-amino-N-benzyl-5-[2-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-(2,2-dimethylhydrazinyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]benzamide is [H]/N=C(\N)c1ccc(CNC(=O)CC2=C(c3cc(N)cc(C(=O)NCc4ccccc4)c3)C(=O)C=C(NN(C)C)C2=O)cc1.

What is the InChIKey of 3-amino-N-benzyl-5-[2-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-(2,2-dimethylhydrazinyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]benzamide?

The InChIKey is CCQSGAUNDZSRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N7O4/c1-39(2)38-26-16-27(40)29(22-12-23(14-24(33)13-22)32(43)37-18-19-6-4-3-5-7-19)25(30(26)42)15-28(41)36-17-20-8-10-21(11-9-20)31(34)35/h3-14,16,38H,15,17-18,33H2,1-2H3,(H3,34,35)(H,36,41)(H,37,43).

What are the key properties of 3-amino-N-benzyl-5-[2-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-(2,2-dimethylhydrazinyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]benzamide?

3-amino-N-benzyl-5-[2-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-(2,2-dimethylhydrazinyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]benzamide has a molecular weight of 579.66 g/mol, XLogP of 2.04, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-benzyl-5-[2-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-4-(2,2-dimethylhydrazinyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]benzamide is sourced from PubChem (CID 10231882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).