(2S)-2-[(3-borono-5-nitrobenzoyl)amino]-6-[[4-(dimethylamino)-3,5-dinitrobenzoyl]amino]hexanoic acid

C22H25BN6O12 — CID 59903612

About (2S)-2-[(3-borono-5-nitrobenzoyl)amino]-6-[[4-(dimethylamino)-3,5-dinitrobenzoyl]amino]hexanoic acid

(2S)-2-[(3-borono-5-nitrobenzoyl)amino]-6-[[4-(dimethylamino)-3,5-dinitrobenzoyl]amino]hexanoic acid (PubChem CID 59903612) has the molecular formula C22H25BN6O12 and a molecular weight of 576.28 g/mol. Its IUPAC name is (2S)-2-[(3-borono-5-nitrobenzoyl)amino]-6-[[4-(dimethylamino)-3,5-dinitrobenzoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(3-borono-5-nitrobenzoyl)amino]-6-[[4-(dimethylamino)-3,5-dinitrobenzoyl]amino]hexanoic acid
• PubChem CID: 59903612
• Molecular Formula: C22H25BN6O12
• Molecular Weight: 576.28 g/mol
• Exact Mass: 576.16
• IUPAC Name: (2S)-2-[(3-borono-5-nitrobenzoyl)amino]-6-[[4-(dimethylamino)-3,5-dinitrobenzoyl]amino]hexanoic acid
• SMILES: CN(C)c1c([N+](=O)[O-])cc(C(=O)NCCCC[C@H](NC(=O)c2cc(B(O)O)cc([N+](=O)[O-])c2)C(=O)O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C22H25BN6O12/c1-26(2)19-17(28(38)39)9-13(10-18(19)29(40)41)20(30)24-6-4-3-5-16(22(32)33)25-21(31)12-7-14(23(34)35)11-15(8-12)27(36)37/h7-11,16,34-35H,3-6H2,1-2H3,(H,24,30)(H,25,31)(H,32,33)/t16-/m0/s1
• InChIKey: PDOGAJMGUVLPDQ-INIZCTEOSA-N
• XLogP: -0.06
• TPSA: 268.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.28
LogP ≤ 5	-0.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 (2S)-2-[(3-borono-5-nitrobenzoyl)amino]-6-[[4-(dimethylamino)-3,5-dinitrobenzoyl]amino]hexanoic acid?

The IUPAC name of (2S)-2-[(3-borono-5-nitrobenzoyl)amino]-6-[[4-(dimethylamino)-3,5-dinitrobenzoyl]amino]hexanoic acid (CID 59903612) is (2S)-2-[(3-borono-5-nitrobenzoyl)amino]-6-[[4-(dimethylamino)-3,5-dinitrobenzoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-2-[(3-borono-5-nitrobenzoyl)amino]-6-[[4-(dimethylamino)-3,5-dinitrobenzoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-2-[(3-borono-5-nitrobenzoyl)amino]-6-[[4-(dimethylamino)-3,5-dinitrobenzoyl]amino]hexanoic acid is CN(C)c1c([N+](=O)[O-])cc(C(=O)NCCCC[C@H](NC(=O)c2cc(B(O)O)cc([N+](=O)[O-])c2)C(=O)O)cc1[N+](=O)[O-].

What is the InChIKey of (2S)-2-[(3-borono-5-nitrobenzoyl)amino]-6-[[4-(dimethylamino)-3,5-dinitrobenzoyl]amino]hexanoic acid?

The InChIKey is PDOGAJMGUVLPDQ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25BN6O12/c1-26(2)19-17(28(38)39)9-13(10-18(19)29(40)41)20(30)24-6-4-3-5-16(22(32)33)25-21(31)12-7-14(23(34)35)11-15(8-12)27(36)37/h7-11,16,34-35H,3-6H2,1-2H3,(H,24,30)(H,25,31)(H,32,33)/t16-/m0/s1.

What are the key properties of (2S)-2-[(3-borono-5-nitrobenzoyl)amino]-6-[[4-(dimethylamino)-3,5-dinitrobenzoyl]amino]hexanoic acid?

(2S)-2-[(3-borono-5-nitrobenzoyl)amino]-6-[[4-(dimethylamino)-3,5-dinitrobenzoyl]amino]hexanoic acid has a molecular weight of 576.28 g/mol, XLogP of -0.06, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3-borono-5-nitrobenzoyl)amino]-6-[[4-(dimethylamino)-3,5-dinitrobenzoyl]amino]hexanoic acid is sourced from PubChem (CID 59903612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).