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]-[(Z)-3-[4-(hydroperoxyamino)phenyl]prop-2-enyl]amino]-3,5-dinitrobenzoic acid

C38H48N22O15 — CID 147523153

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]-[(Z)-3-[4-(hydroperoxyamino)phenyl]prop-2-enyl]amino]-3,5-dinitrobenzoic 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]-[(Z)-3-[4-(hydroperoxyamino)phenyl]prop-2-enyl]amino]-3,5-dinitrobenzoic acid (PubChem CID 147523153) has the molecular formula C38H48N22O15 and a molecular weight of 1052.94 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]-[(Z)-3-[4-(hydroperoxyamino)phenyl]prop-2-enyl]amino]-3,5-dinitrobenzoic 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]-[(Z)-3-[4-(hydroperoxyamino)phenyl]prop-2-enyl]amino]-3,5-dinitrobenzoic acid
• PubChem CID: 147523153
• Molecular Formula: C38H48N22O15
• Molecular Weight: 1052.94 g/mol
• Exact Mass: 1052.37
• 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]-[(Z)-3-[4-(hydroperoxyamino)phenyl]prop-2-enyl]amino]-3,5-dinitrobenzoic 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(C/C=C\c1ccc(NOO)cc1)c1c(C(=O)O)cc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1
• InChI: InChI=1S/C38H48N22O15/c39-23(61)24(53-35(40)41)49-29(63)26(55-37(44)45)51-31(65)27(56-38(46)47)52-30(64)25(54-36(42)43)50-28(62)21(16-6-2-1-3-7-16)48-32(66)33(67)58(12-4-5-15-8-10-17(11-9-15)57-75-74)22-19(34(68)69)13-18(59(70)71)14-20(22)60(72)73/h1-11,13-14,21,24-27,33,57,67,74H,12H2,(H2,39,61)(H,48,66)(H,49,63)(H,50,62)(H,51,65)(H,52,64)(H,68,69)(H4,40,41,53)(H4,42,43,54)(H4,44,45,55)(H4,46,47,56)/b5-4-
• InChIKey: CTQQPMVDDHBOAL-PLNGDYQASA-N
• XLogP: -6.94
• TPSA: 634.73 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1052.94
LogP ≤ 5	-6.94
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	20

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]-[(Z)-3-[4-(hydroperoxyamino)phenyl]prop-2-enyl]amino]-3,5-dinitrobenzoic 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]-[(Z)-3-[4-(hydroperoxyamino)phenyl]prop-2-enyl]amino]-3,5-dinitrobenzoic acid (CID 147523153) 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]-[(Z)-3-[4-(hydroperoxyamino)phenyl]prop-2-enyl]amino]-3,5-dinitrobenzoic 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]-[(Z)-3-[4-(hydroperoxyamino)phenyl]prop-2-enyl]amino]-3,5-dinitrobenzoic 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]-[(Z)-3-[4-(hydroperoxyamino)phenyl]prop-2-enyl]amino]-3,5-dinitrobenzoic 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(C/C=C\c1ccc(NOO)cc1)c1c(C(=O)O)cc([N+](=O)[O-])cc1[N+](=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]-[(Z)-3-[4-(hydroperoxyamino)phenyl]prop-2-enyl]amino]-3,5-dinitrobenzoic acid?

The InChIKey is CTQQPMVDDHBOAL-PLNGDYQASA-N. The full InChI is InChI=1S/C38H48N22O15/c39-23(61)24(53-35(40)41)49-29(63)26(55-37(44)45)51-31(65)27(56-38(46)47)52-30(64)25(54-36(42)43)50-28(62)21(16-6-2-1-3-7-16)48-32(66)33(67)58(12-4-5-15-8-10-17(11-9-15)57-75-74)22-19(34(68)69)13-18(59(70)71)14-20(22)60(72)73/h1-11,13-14,21,24-27,33,57,67,74H,12H2,(H2,39,61)(H,48,66)(H,49,63)(H,50,62)(H,51,65)(H,52,64)(H,68,69)(H4,40,41,53)(H4,42,43,54)(H4,44,45,55)(H4,46,47,56)/b5-4-.

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]-[(Z)-3-[4-(hydroperoxyamino)phenyl]prop-2-enyl]amino]-3,5-dinitrobenzoic 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]-[(Z)-3-[4-(hydroperoxyamino)phenyl]prop-2-enyl]amino]-3,5-dinitrobenzoic acid has a molecular weight of 1052.94 g/mol, XLogP of -6.94, 26 rotatable bonds, 18 hydrogen bond donors, and 20 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]-[(Z)-3-[4-(hydroperoxyamino)phenyl]prop-2-enyl]amino]-3,5-dinitrobenzoic acid is sourced from PubChem (CID 147523153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).