6-amino-2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoylamino]hexanoic acid;1,3-dichloropropan-2-one

C24H34Cl2N4O6S — CID 21155424

About 6-amino-2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoylamino]hexanoic acid;1,3-dichloropropan-2-one

6-amino-2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoylamino]hexanoic acid;1,3-dichloropropan-2-one (PubChem CID 21155424) has the molecular formula C24H34Cl2N4O6S and a molecular weight of 577.53 g/mol. Its IUPAC name is 6-amino-2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoylamino]hexanoic acid;1,3-dichloropropan-2-one.

Molecular Properties

• Compound Name: 6-amino-2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoylamino]hexanoic acid;1,3-dichloropropan-2-one
• PubChem CID: 21155424
• Molecular Formula: C24H34Cl2N4O6S
• Molecular Weight: 577.53 g/mol
• Exact Mass: 576.16
• IUPAC Name: 6-amino-2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoylamino]hexanoic acid;1,3-dichloropropan-2-one
• SMILES: CC(NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)NC(CCCCN)C(=O)O.O=C(CCl)CCl
• InChI: InChI=1S/C21H30N4O5S.C3H4Cl2O/c1-14(20(26)23-17(21(27)28)10-4-5-13-22)24-31(29,30)19-12-7-8-15-16(19)9-6-11-18(15)25(2)3;4-1-3(6)2-5/h6-9,11-12,14,17,24H,4-5,10,13,22H2,1-3H3,(H,23,26)(H,27,28);1-2H2
• InChIKey: HWKHFSSBGBPCHN-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 158.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.53
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoylamino]hexanoic acid;1,3-dichloropropan-2-one?

The IUPAC name of 6-amino-2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoylamino]hexanoic acid;1,3-dichloropropan-2-one (CID 21155424) is 6-amino-2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoylamino]hexanoic acid;1,3-dichloropropan-2-one.

What is the SMILES notation for 6-amino-2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoylamino]hexanoic acid;1,3-dichloropropan-2-one?

The canonical SMILES for 6-amino-2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoylamino]hexanoic acid;1,3-dichloropropan-2-one is CC(NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)NC(CCCCN)C(=O)O.O=C(CCl)CCl.

What is the InChIKey of 6-amino-2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoylamino]hexanoic acid;1,3-dichloropropan-2-one?

The InChIKey is HWKHFSSBGBPCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O5S.C3H4Cl2O/c1-14(20(26)23-17(21(27)28)10-4-5-13-22)24-31(29,30)19-12-7-8-15-16(19)9-6-11-18(15)25(2)3;4-1-3(6)2-5/h6-9,11-12,14,17,24H,4-5,10,13,22H2,1-3H3,(H,23,26)(H,27,28);1-2H2.

What are the key properties of 6-amino-2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoylamino]hexanoic acid;1,3-dichloropropan-2-one?

6-amino-2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoylamino]hexanoic acid;1,3-dichloropropan-2-one has a molecular weight of 577.53 g/mol, XLogP of 2.30, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanoylamino]hexanoic acid;1,3-dichloropropan-2-one is sourced from PubChem (CID 21155424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).