2-amino-5-(diaminomethylideneamino)-N-[1-[[3-(4-hydroxyphenyl)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanamide

C26H36N8O6 — CID 71334063

About 2-amino-5-(diaminomethylideneamino)-N-[1-[[3-(4-hydroxyphenyl)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanamide

2-amino-5-(diaminomethylideneamino)-N-[1-[[3-(4-hydroxyphenyl)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanamide (PubChem CID 71334063) has the molecular formula C26H36N8O6 and a molecular weight of 556.62 g/mol. Its IUPAC name is 2-amino-5-(diaminomethylideneamino)-N-[1-[[3-(4-hydroxyphenyl)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanamide.

Molecular Properties

• Compound Name: 2-amino-5-(diaminomethylideneamino)-N-[1-[[3-(4-hydroxyphenyl)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanamide
• PubChem CID: 71334063
• Molecular Formula: C26H36N8O6
• Molecular Weight: 556.62 g/mol
• Exact Mass: 556.28
• IUPAC Name: 2-amino-5-(diaminomethylideneamino)-N-[1-[[3-(4-hydroxyphenyl)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanamide
• SMILES: CC(C)C(NC(=O)C(N)CCCN=C(N)N)C(=O)NC(Cc1ccc(O)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C26H36N8O6/c1-15(2)22(33-23(36)20(27)4-3-13-30-26(28)29)25(38)32-21(14-16-5-11-19(35)12-6-16)24(37)31-17-7-9-18(10-8-17)34(39)40/h5-12,15,20-22,35H,3-4,13-14,27H2,1-2H3,(H,31,37)(H,32,38)(H,33,36)(H4,28,29,30)
• InChIKey: ZGNURXZBDYLCBE-UHFFFAOYSA-N
• XLogP: 0.49
• TPSA: 241.09 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.62
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(diaminomethylideneamino)-N-[1-[[3-(4-hydroxyphenyl)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanamide?

The IUPAC name of 2-amino-5-(diaminomethylideneamino)-N-[1-[[3-(4-hydroxyphenyl)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanamide (CID 71334063) is 2-amino-5-(diaminomethylideneamino)-N-[1-[[3-(4-hydroxyphenyl)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanamide.

What is the SMILES notation for 2-amino-5-(diaminomethylideneamino)-N-[1-[[3-(4-hydroxyphenyl)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanamide?

The canonical SMILES for 2-amino-5-(diaminomethylideneamino)-N-[1-[[3-(4-hydroxyphenyl)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanamide is CC(C)C(NC(=O)C(N)CCCN=C(N)N)C(=O)NC(Cc1ccc(O)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 2-amino-5-(diaminomethylideneamino)-N-[1-[[3-(4-hydroxyphenyl)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanamide?

The InChIKey is ZGNURXZBDYLCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N8O6/c1-15(2)22(33-23(36)20(27)4-3-13-30-26(28)29)25(38)32-21(14-16-5-11-19(35)12-6-16)24(37)31-17-7-9-18(10-8-17)34(39)40/h5-12,15,20-22,35H,3-4,13-14,27H2,1-2H3,(H,31,37)(H,32,38)(H,33,36)(H4,28,29,30).

What are the key properties of 2-amino-5-(diaminomethylideneamino)-N-[1-[[3-(4-hydroxyphenyl)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanamide?

2-amino-5-(diaminomethylideneamino)-N-[1-[[3-(4-hydroxyphenyl)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanamide has a molecular weight of 556.62 g/mol, XLogP of 0.49, 14 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-(diaminomethylideneamino)-N-[1-[[3-(4-hydroxyphenyl)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanamide is sourced from PubChem (CID 71334063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).