N-[(2S)-1-[3-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-3-iodobenzamide

C31H29IN6O2 — CID 90802259

About N-[(2S)-1-[3-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-3-iodobenzamide

N-[(2S)-1-[3-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-3-iodobenzamide (PubChem CID 90802259) has the molecular formula C31H29IN6O2 and a molecular weight of 644.52 g/mol. Its IUPAC name is N-[(2S)-1-[3-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-3-iodobenzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[3-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-3-iodobenzamide
• PubChem CID: 90802259
• Molecular Formula: C31H29IN6O2
• Molecular Weight: 644.52 g/mol
• Exact Mass: 644.14
• IUPAC Name: N-[(2S)-1-[3-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-3-iodobenzamide
• SMILES: CC(=NN=C(N)N)c1cccc(NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)c2cccc(I)c2)c1
• InChI: InChI=1S/C31H29IN6O2/c1-20(37-38-31(33)34)24-9-6-12-27(19-24)35-30(40)28(36-29(39)25-10-5-11-26(32)18-25)17-21-13-15-23(16-14-21)22-7-3-2-4-8-22/h2-16,18-19,28H,17H2,1H3,(H,35,40)(H,36,39)(H4,33,34,38)/t28-/m0/s1
• InChIKey: MMDHRLMMHNETSG-NDEPHWFRSA-N
• XLogP: 4.94
• TPSA: 134.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.52
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-3-iodobenzamide?

The IUPAC name of N-[(2S)-1-[3-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-3-iodobenzamide (CID 90802259) is N-[(2S)-1-[3-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-3-iodobenzamide.

What is the SMILES notation for N-[(2S)-1-[3-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-3-iodobenzamide?

The canonical SMILES for N-[(2S)-1-[3-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-3-iodobenzamide is CC(=NN=C(N)N)c1cccc(NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)c2cccc(I)c2)c1.

What is the InChIKey of N-[(2S)-1-[3-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-3-iodobenzamide?

The InChIKey is MMDHRLMMHNETSG-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H29IN6O2/c1-20(37-38-31(33)34)24-9-6-12-27(19-24)35-30(40)28(36-29(39)25-10-5-11-26(32)18-25)17-21-13-15-23(16-14-21)22-7-3-2-4-8-22/h2-16,18-19,28H,17H2,1H3,(H,35,40)(H,36,39)(H4,33,34,38)/t28-/m0/s1.

What are the key properties of N-[(2S)-1-[3-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-3-iodobenzamide?

N-[(2S)-1-[3-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-3-iodobenzamide has a molecular weight of 644.52 g/mol, XLogP of 4.94, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[3-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-3-iodobenzamide is sourced from PubChem (CID 90802259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).