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

C39H50N20O15 — CID 159433966

About 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

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 (PubChem CID 159433966) has the molecular formula C39H50N20O15 and a molecular weight of 1038.95 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159433966
• Molecular Formula: C39H50N20O15
• Molecular Weight: 1038.95 g/mol
• Exact Mass: 1038.38
• IUPAC Name: 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
• SMILES: COc1ccc(O)c(CN(c2c(C(=O)O)cc([N+](=O)[O-])cc2[N+](=O)[O-])C(CO)C(=O)NC(C(=O)NC(N=C(N)N)C(=O)NC(N=C(N)N)C(=O)NC(N=C(C)N)C(=O)NC(N=C(N)N)C(N)=O)c2ccccc2)c1
• InChI: InChI=1S/C39H50N20O15/c1-15(40)48-28(33(65)50-27(26(41)62)54-37(42)43)52-35(67)30(56-39(46)47)53-34(66)29(55-38(44)45)51-32(64)24(16-6-4-3-5-7-16)49-31(63)22(14-60)57(13-17-10-19(74-2)8-9-23(17)61)25-20(36(68)69)11-18(58(70)71)12-21(25)59(72)73/h3-12,22,24,27-30,60-61H,13-14H2,1-2H3,(H2,40,48)(H2,41,62)(H,49,63)(H,50,65)(H,51,64)(H,52,67)(H,53,66)(H,68,69)(H4,42,43,54)(H4,44,45,55)(H4,46,47,56)
• InChIKey: VLPQHKFNRYPXTJ-UHFFFAOYSA-N
• XLogP: -6.41
• TPSA: 596.68 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 19
• Rotatable Bonds: 25
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1038.95
LogP ≤ 5	-6.41
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', '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-[[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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1ccc(O)c(CN(c2c(C(=O)O)cc([N+](=O)[O-])cc2[N+](=O)[O-])C(CO)C(=O)NC(C(=O)NC(N=C(N)N)C(=O)NC(N=C(N)N)C(=O)NC(N=C(C)N)C(=O)NC(N=C(N)N)C(N)=O)c2ccccc2)c1.

What is the InChIKey of 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?

The InChIKey is VLPQHKFNRYPXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50N20O15/c1-15(40)48-28(33(65)50-27(26(41)62)54-37(42)43)52-35(67)30(56-39(46)47)53-34(66)29(55-38(44)45)51-32(64)24(16-6-4-3-5-7-16)49-31(63)22(14-60)57(13-17-10-19(74-2)8-9-23(17)61)25-20(36(68)69)11-18(58(70)71)12-21(25)59(72)73/h3-12,22,24,27-30,60-61H,13-14H2,1-2H3,(H2,40,48)(H2,41,62)(H,49,63)(H,50,65)(H,51,64)(H,52,67)(H,53,66)(H,68,69)(H4,42,43,54)(H4,44,45,55)(H4,46,47,56).

What are the key properties of 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?

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 has a molecular weight of 1038.95 g/mol, XLogP of -6.41, 25 rotatable bonds, 16 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159433966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).