2-[[2-[[2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[(1,2-diamino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-1-hydroxy-2-oxoethyl]amino]-5-nitrobenzoic acid

C31H44N22O12 — CID 59386079

IUPAC2-[[2-[[2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[(1,2-diamino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-1-hydroxy-2-oxoethyl]amino]-5-nitrobenzoic acid
SMILESNC(=O)C(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(N=C(N)N)NC(=O)C(NC(=O)C(O)Nc1ccc([N+](=O)[O-])cc1C(=O)O)c1ccccc1
InChIInChI=1S/C31H44N22O12/c32-14(15(33)54)44-21(56)16(49-28(34)35)46-23(58)18(51-30(38)39)48-24(59)19(52-31(40)41)47-22(57)17(50-29(36)37)45-20(55)13(9-4-2-1-3-5-9)43-26(61)25(60)42-12-7-6-10(53(64)65)8-11(12)27(62)63/h1-8,13-14,16-19,25,42,60H,32H2,(H2,33,54)(H,43,61)(H,44,56)(H,45,55)(H,46,58)(H,47,57)(H,48,59)(H,62,63)(H4,34,35,49)(H4,36,37,50)(H4,38,39,51)(H4,40,41,52)
InChIKeyWCVWLAOECIUATE-UHFFFAOYSA-N
MW916.83 g/mol
LogP-10.37
Rot. Bonds22

About 2-[[2-[[2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[(1,2-diamino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-1-hydroxy-2-oxoethyl]amino]-5-nitrobenzoic acid

2-[[2-[[2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[(1,2-diamino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-1-hydroxy-2-oxoethyl]amino]-5-nitrobenzoic acid (PubChem CID 59386079) has the molecular formula C31H44N22O12 and a molecular weight of 916.83 g/mol. Its IUPAC name is 2-[[2-[[2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[(1,2-diamino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-1-hydroxy-2-oxoethyl]amino]-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[(1,2-diamino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-1-hydroxy-2-oxoethyl]amino]-5-nitrobenzoic acid
PubChem CID59386079
Molecular FormulaC31H44N22O12
Molecular Weight916.83 g/mol
Exact Mass916.35
IUPAC Name2-[[2-[[2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[(1,2-diamino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-1-hydroxy-2-oxoethyl]amino]-5-nitrobenzoic acid
SMILESNC(=O)C(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(N=C(N)N)NC(=O)C(NC(=O)C(O)Nc1ccc([N+](=O)[O-])cc1C(=O)O)c1ccccc1
InChIInChI=1S/C31H44N22O12/c32-14(15(33)54)44-21(56)16(49-28(34)35)46-23(58)18(51-30(38)39)48-24(59)19(52-31(40)41)47-22(57)17(50-29(36)37)45-20(55)13(9-4-2-1-3-5-9)43-26(61)25(60)42-12-7-6-10(53(64)65)8-11(12)27(62)63/h1-8,13-14,16-19,25,42,60H,32H2,(H2,33,54)(H,43,61)(H,44,56)(H,45,55)(H,46,58)(H,47,57)(H,48,59)(H,62,63)(H4,34,35,49)(H4,36,37,50)(H4,38,39,51)(H4,40,41,52)
InChIKeyWCVWLAOECIUATE-UHFFFAOYSA-N
XLogP-10.37
TPSA614.01 Ų
H-Bond Donors19
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500916.83
LogP ≤ 5-10.37
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1017

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'}

Analyze 2-[[2-[[2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[(1,2-diamino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-1-hydroxy-2-oxoethyl]amino]-5-nitrobenzoic acid with MolForge

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Related Compounds

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
N-[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]-2-[[2-hydroxy-2-[N-(3-methylbutyl)-4-nitro-2-(trifluoromethyl)anilino]acetyl]amino]-2-phenylacetamide
CID 59385888
N-[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]-2-[[2-[3,3-dimethylbutyl-(3,5-dinitro-2-pyridinyl)amino]-2-hydroxyacetyl]amino]-2-phenylacetamide
CID 59385966
N-[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]-2-[[2-[(3,5-dinitro-2-pyridinyl)-[[4-[(E)-2-phenylethenyl]phenyl]methyl]amino]-2-hydroxyacetyl]amino]-2-phenylacetamide
CID 59385773
N-[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]-2-[[2-hydroxy-2-[N-[(2-hydroxy-5-methoxyphenyl)methyl]-4-nitro-2-(trifluoromethyl)anilino]acetyl]amino]-2-phenylacetamide
CID 59385933
2-[[1-[[2-[[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(1-aminoethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-3-hydroxy-1-oxopropan-2-yl]-[(2-hydroxy-5-methoxyphenyl)methyl]amino]-3,5-dinitrobenzoic acid
CID 159433966
N-[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]-2-[[2-[[3-(hydroperoxyamino)-2-hydroxy-5-nitrophenyl]methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-hydroxyacetyl]amino]-2-phenylacetamide
CID 89043531
N-[2-[[2-[[2-[[2-amino-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]amino]-1-(diaminomethylideneamino)-2-oxoethyl]-2-[[2-[(5-aminoquinolin-6-yl)-[[3-(hydroperoxyamino)-2-hydroxy-5-nitrophenyl]methyl]amino]-2-hydroxyacetyl]amino]-2-phenylacetamide
CID 89043544
N-(2-benzoyl-4-nitrophenyl)-2,2-diphenylacetamide
CID 11026488
2-(4-benzoylanilino)-5-nitrobenzoic acid
CID 18358190
2-(1-aminoethylamino)-4-nitrobenzoic acid
CID 18422645
2-(2-methylpropanoylamino)-5-nitrobenzoic acid
CID 16770490

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[(1,2-diamino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-1-hydroxy-2-oxoethyl]amino]-5-nitrobenzoic acid?
The IUPAC name of 2-[[2-[[2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[(1,2-diamino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-1-hydroxy-2-oxoethyl]amino]-5-nitrobenzoic acid (CID 59386079) is 2-[[2-[[2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[(1,2-diamino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-1-hydroxy-2-oxoethyl]amino]-5-nitrobenzoic acid.
What is the SMILES notation for 2-[[2-[[2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[(1,2-diamino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-1-hydroxy-2-oxoethyl]amino]-5-nitrobenzoic acid?
The canonical SMILES for 2-[[2-[[2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[(1,2-diamino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-1-hydroxy-2-oxoethyl]amino]-5-nitrobenzoic acid is NC(=O)C(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(N=C(N)N)NC(=O)C(NC(=O)C(O)Nc1ccc([N+](=O)[O-])cc1C(=O)O)c1ccccc1.
What is the InChIKey of 2-[[2-[[2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[(1,2-diamino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-1-hydroxy-2-oxoethyl]amino]-5-nitrobenzoic acid?
The InChIKey is WCVWLAOECIUATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N22O12/c32-14(15(33)54)44-21(56)16(49-28(34)35)46-23(58)18(51-30(38)39)48-24(59)19(52-31(40)41)47-22(57)17(50-29(36)37)45-20(55)13(9-4-2-1-3-5-9)43-26(61)25(60)42-12-7-6-10(53(64)65)8-11(12)27(62)63/h1-8,13-14,16-19,25,42,60H,32H2,(H2,33,54)(H,43,61)(H,44,56)(H,45,55)(H,46,58)(H,47,57)(H,48,59)(H,62,63)(H4,34,35,49)(H4,36,37,50)(H4,38,39,51)(H4,40,41,52).
What are the key properties of 2-[[2-[[2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[(1,2-diamino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-1-hydroxy-2-oxoethyl]amino]-5-nitrobenzoic acid?
2-[[2-[[2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[(1,2-diamino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-1-hydroxy-2-oxoethyl]amino]-5-nitrobenzoic acid has a molecular weight of 916.83 g/mol, XLogP of -10.37, 22 rotatable bonds, 19 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[[1-(diaminomethylideneamino)-2-[(1,2-diamino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxo-1-phenylethyl]amino]-1-hydroxy-2-oxoethyl]amino]-5-nitrobenzoic acid is sourced from PubChem (CID 59386079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).