(2S)-2,4-bis[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]butanoic acid

C32H26N6O10 — CID 71620049

About (2S)-2,4-bis[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]butanoic acid

(2S)-2,4-bis[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]butanoic acid (PubChem CID 71620049) has the molecular formula C32H26N6O10 and a molecular weight of 654.59 g/mol. Its IUPAC name is (2S)-2,4-bis[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2,4-bis[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]butanoic acid
• PubChem CID: 71620049
• Molecular Formula: C32H26N6O10
• Molecular Weight: 654.59 g/mol
• Exact Mass: 654.17
• IUPAC Name: (2S)-2,4-bis[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]butanoic acid
• SMILES: O=C(O)[C@H](CCNCCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O)NCCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O
• InChI: InChI=1S/C32H26N6O10/c39-28-21-5-1-3-17-13-19(37(45)46)15-23(26(17)21)30(41)35(28)11-9-33-8-7-25(32(43)44)34-10-12-36-29(40)22-6-2-4-18-14-20(38(47)48)16-24(27(18)22)31(36)42/h1-6,13-16,25,33-34H,7-12H2,(H,43,44)/t25-/m0/s1
• InChIKey: JWDVEPHLAINBOP-VWLOTQADSA-N
• XLogP: 2.72
• TPSA: 222.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.59
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2,4-bis[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]butanoic acid?

The IUPAC name of (2S)-2,4-bis[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]butanoic acid (CID 71620049) is (2S)-2,4-bis[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]butanoic acid.

What is the SMILES notation for (2S)-2,4-bis[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]butanoic acid?

The canonical SMILES for (2S)-2,4-bis[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]butanoic acid is O=C(O)[C@H](CCNCCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O)NCCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O.

What is the InChIKey of (2S)-2,4-bis[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]butanoic acid?

The InChIKey is JWDVEPHLAINBOP-VWLOTQADSA-N. The full InChI is InChI=1S/C32H26N6O10/c39-28-21-5-1-3-17-13-19(37(45)46)15-23(26(17)21)30(41)35(28)11-9-33-8-7-25(32(43)44)34-10-12-36-29(40)22-6-2-4-18-14-20(38(47)48)16-24(27(18)22)31(36)42/h1-6,13-16,25,33-34H,7-12H2,(H,43,44)/t25-/m0/s1.

What are the key properties of (2S)-2,4-bis[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]butanoic acid?

(2S)-2,4-bis[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]butanoic acid has a molecular weight of 654.59 g/mol, XLogP of 2.72, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2,4-bis[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]butanoic acid is sourced from PubChem (CID 71620049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).