2-[[2-[[2-[[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-1-hydroxy-2-oxoethyl]-[(4-hydroxyphenyl)methyl]amino]-5-nitrobenzoic acid

C36H46N20O12 — CID 59385985

About 2-[[2-[[2-[[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-1-hydroxy-2-oxoethyl]-[(4-hydroxyphenyl)methyl]amino]-5-nitrobenzoic acid

2-[[2-[[2-[[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-1-hydroxy-2-oxoethyl]-[(4-hydroxyphenyl)methyl]amino]-5-nitrobenzoic acid (PubChem CID 59385985) has the molecular formula C36H46N20O12 and a molecular weight of 950.89 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-1-hydroxy-2-oxoethyl]-[(4-hydroxyphenyl)methyl]amino]-5-nitrobenzoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-1-hydroxy-2-oxoethyl]-[(4-hydroxyphenyl)methyl]amino]-5-nitrobenzoic acid
• PubChem CID: 59385985
• Molecular Formula: C36H46N20O12
• Molecular Weight: 950.89 g/mol
• Exact Mass: 950.36
• IUPAC Name: 2-[[2-[[2-[[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-1-hydroxy-2-oxoethyl]-[(4-hydroxyphenyl)methyl]amino]-5-nitrobenzoic acid
• SMILES: NC(=O)C(N=C(N)N)NC(=O)C(N=C(N)N)NC(=O)C(N=C(N)N)NC(=O)C(N=C(N)N)NC(=O)C(NC(=O)C(O)N(Cc1ccc(O)cc1)c1ccc([N+](=O)[O-])cc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C36H46N20O12/c37-21(58)22(51-33(38)39)47-27(60)24(53-35(42)43)49-29(62)25(54-36(44)45)50-28(61)23(52-34(40)41)48-26(59)20(15-4-2-1-3-5-15)46-30(63)31(64)55(13-14-6-9-17(57)10-7-14)19-11-8-16(56(67)68)12-18(19)32(65)66/h1-12,20,22-25,31,57,64H,13H2,(H2,37,58)(H,46,63)(H,47,60)(H,48,59)(H,49,62)(H,50,61)(H,65,66)(H4,38,39,51)(H4,40,41,52)(H4,42,43,53)(H4,44,45,54)
• InChIKey: LLLJPLXCCVMTOW-UHFFFAOYSA-N
• XLogP: -7.47
• TPSA: 570.33 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	950.89
LogP ≤ 5	-7.47
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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-[[2-[[2-[[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-1-hydroxy-2-oxoethyl]-[(4-hydroxyphenyl)methyl]amino]-5-nitrobenzoic acid?

The IUPAC name of 2-[[2-[[2-[[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-1-hydroxy-2-oxoethyl]-[(4-hydroxyphenyl)methyl]amino]-5-nitrobenzoic acid (CID 59385985) is 2-[[2-[[2-[[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-1-hydroxy-2-oxoethyl]-[(4-hydroxyphenyl)methyl]amino]-5-nitrobenzoic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-1-hydroxy-2-oxoethyl]-[(4-hydroxyphenyl)methyl]amino]-5-nitrobenzoic acid?

The canonical SMILES for 2-[[2-[[2-[[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-1-hydroxy-2-oxoethyl]-[(4-hydroxyphenyl)methyl]amino]-5-nitrobenzoic acid is NC(=O)C(N=C(N)N)NC(=O)C(N=C(N)N)NC(=O)C(N=C(N)N)NC(=O)C(N=C(N)N)NC(=O)C(NC(=O)C(O)N(Cc1ccc(O)cc1)c1ccc([N+](=O)[O-])cc1C(=O)O)c1ccccc1.

What is the InChIKey of 2-[[2-[[2-[[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-1-hydroxy-2-oxoethyl]-[(4-hydroxyphenyl)methyl]amino]-5-nitrobenzoic acid?

The InChIKey is LLLJPLXCCVMTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N20O12/c37-21(58)22(51-33(38)39)47-27(60)24(53-35(42)43)49-29(62)25(54-36(44)45)50-28(61)23(52-34(40)41)48-26(59)20(15-4-2-1-3-5-15)46-30(63)31(64)55(13-14-6-9-17(57)10-7-14)19-11-8-16(56(67)68)12-18(19)32(65)66/h1-12,20,22-25,31,57,64H,13H2,(H2,37,58)(H,46,63)(H,47,60)(H,48,59)(H,49,62)(H,50,61)(H,65,66)(H4,38,39,51)(H4,40,41,52)(H4,42,43,53)(H4,44,45,54).

What are the key properties of 2-[[2-[[2-[[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-1-hydroxy-2-oxoethyl]-[(4-hydroxyphenyl)methyl]amino]-5-nitrobenzoic acid?

2-[[2-[[2-[[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-1-hydroxy-2-oxoethyl]-[(4-hydroxyphenyl)methyl]amino]-5-nitrobenzoic acid has a molecular weight of 950.89 g/mol, XLogP of -7.47, 22 rotatable bonds, 17 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-1-hydroxy-2-oxoethyl]-[(4-hydroxyphenyl)methyl]amino]-5-nitrobenzoic acid is sourced from PubChem (CID 59385985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).