2-(6-aminohexanoylamino)-4-methylpentanamide;3-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-methylpentan-2-yl)propanamide;ethane;formamide

C32H58ClN7O5S — CID 142442833

About 2-(6-aminohexanoylamino)-4-methylpentanamide;3-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-methylpentan-2-yl)propanamide;ethane;formamide

2-(6-aminohexanoylamino)-4-methylpentanamide;3-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-methylpentan-2-yl)propanamide;ethane;formamide (PubChem CID 142442833) has the molecular formula C32H58ClN7O5S and a molecular weight of 688.38 g/mol. Its IUPAC name is 2-(6-aminohexanoylamino)-4-methylpentanamide;3-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-methylpentan-2-yl)propanamide;ethane;formamide.

Molecular Properties

• Compound Name: 2-(6-aminohexanoylamino)-4-methylpentanamide;3-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-methylpentan-2-yl)propanamide;ethane;formamide
• PubChem CID: 142442833
• Molecular Formula: C32H58ClN7O5S
• Molecular Weight: 688.38 g/mol
• Exact Mass: 687.39
• IUPAC Name: 2-(6-aminohexanoylamino)-4-methylpentanamide;3-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-methylpentan-2-yl)propanamide;ethane;formamide
• SMILES: CC.CC(C)CC(NC(=O)CCCCCN)C(N)=O.CCC(C)C(C)NC(=O)CCc1nc2ccc(Cl)cc2s1.NC=O.NC=O
• InChI: InChI=1S/C16H21ClN2OS.C12H25N3O2.C2H6.2CH3NO/c1-4-10(2)11(3)18-15(20)7-8-16-19-13-6-5-12(17)9-14(13)21-16;1-9(2)8-10(12(14)17)15-11(16)6-4-3-5-7-13;1-2;2*2-1-3/h5-6,9-11H,4,7-8H2,1-3H3,(H,18,20);9-10H,3-8,13H2,1-2H3,(H2,14,17)(H,15,16);1-2H3;2*1H,(H2,2,3)
• InChIKey: OREQSXMNNOWJTP-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 226.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.38
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(6-aminohexanoylamino)-4-methylpentanamide;3-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-methylpentan-2-yl)propanamide;ethane;formamide?

The IUPAC name of 2-(6-aminohexanoylamino)-4-methylpentanamide;3-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-methylpentan-2-yl)propanamide;ethane;formamide (CID 142442833) is 2-(6-aminohexanoylamino)-4-methylpentanamide;3-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-methylpentan-2-yl)propanamide;ethane;formamide.

What is the SMILES notation for 2-(6-aminohexanoylamino)-4-methylpentanamide;3-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-methylpentan-2-yl)propanamide;ethane;formamide?

The canonical SMILES for 2-(6-aminohexanoylamino)-4-methylpentanamide;3-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-methylpentan-2-yl)propanamide;ethane;formamide is CC.CC(C)CC(NC(=O)CCCCCN)C(N)=O.CCC(C)C(C)NC(=O)CCc1nc2ccc(Cl)cc2s1.NC=O.NC=O.

What is the InChIKey of 2-(6-aminohexanoylamino)-4-methylpentanamide;3-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-methylpentan-2-yl)propanamide;ethane;formamide?

The InChIKey is OREQSXMNNOWJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2OS.C12H25N3O2.C2H6.2CH3NO/c1-4-10(2)11(3)18-15(20)7-8-16-19-13-6-5-12(17)9-14(13)21-16;1-9(2)8-10(12(14)17)15-11(16)6-4-3-5-7-13;1-2;2*2-1-3/h5-6,9-11H,4,7-8H2,1-3H3,(H,18,20);9-10H,3-8,13H2,1-2H3,(H2,14,17)(H,15,16);1-2H3;2*1H,(H2,2,3).

What are the key properties of 2-(6-aminohexanoylamino)-4-methylpentanamide;3-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-methylpentan-2-yl)propanamide;ethane;formamide?

2-(6-aminohexanoylamino)-4-methylpentanamide;3-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-methylpentan-2-yl)propanamide;ethane;formamide has a molecular weight of 688.38 g/mol, XLogP of 4.18, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-aminohexanoylamino)-4-methylpentanamide;3-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-methylpentan-2-yl)propanamide;ethane;formamide is sourced from PubChem (CID 142442833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).