N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-5-(methanesulfonamido)-4-oxooctanediamide

C29H37N7O6S2 — CID 159574053

About N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-5-(methanesulfonamido)-4-oxooctanediamide

N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-5-(methanesulfonamido)-4-oxooctanediamide (PubChem CID 159574053) has the molecular formula C29H37N7O6S2 and a molecular weight of 643.79 g/mol. Its IUPAC name is N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-5-(methanesulfonamido)-4-oxooctanediamide.

Molecular Properties

• Compound Name: N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-5-(methanesulfonamido)-4-oxooctanediamide
• PubChem CID: 159574053
• Molecular Formula: C29H37N7O6S2
• Molecular Weight: 643.79 g/mol
• Exact Mass: 643.22
• IUPAC Name: N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-5-(methanesulfonamido)-4-oxooctanediamide
• SMILES: CS(=O)(=O)NC(CCC(N)=O)C(=O)CC(Cc1ccccc1)C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1
• InChI: InChI=1S/C29H37N7O6S2/c1-44(41,42)36-20(13-14-25(30)38)23(37)17-19(16-18-8-3-2-4-9-18)27(40)34-22(11-7-15-33-29(31)32)26(39)28-35-21-10-5-6-12-24(21)43-28/h2-6,8-10,12,19-20,22,36H,7,11,13-17H2,1H3,(H2,30,38)(H,34,40)(H4,31,32,33)
• InChIKey: MIEFQSIFRCJDEN-UHFFFAOYSA-N
• XLogP: 1.02
• TPSA: 229.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.79
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-5-(methanesulfonamido)-4-oxooctanediamide?

The IUPAC name of N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-5-(methanesulfonamido)-4-oxooctanediamide (CID 159574053) is N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-5-(methanesulfonamido)-4-oxooctanediamide.

What is the SMILES notation for N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-5-(methanesulfonamido)-4-oxooctanediamide?

The canonical SMILES for N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-5-(methanesulfonamido)-4-oxooctanediamide is CS(=O)(=O)NC(CCC(N)=O)C(=O)CC(Cc1ccccc1)C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1.

What is the InChIKey of N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-5-(methanesulfonamido)-4-oxooctanediamide?

The InChIKey is MIEFQSIFRCJDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O6S2/c1-44(41,42)36-20(13-14-25(30)38)23(37)17-19(16-18-8-3-2-4-9-18)27(40)34-22(11-7-15-33-29(31)32)26(39)28-35-21-10-5-6-12-24(21)43-28/h2-6,8-10,12,19-20,22,36H,7,11,13-17H2,1H3,(H2,30,38)(H,34,40)(H4,31,32,33).

What are the key properties of N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-5-(methanesulfonamido)-4-oxooctanediamide?

N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-5-(methanesulfonamido)-4-oxooctanediamide has a molecular weight of 643.79 g/mol, XLogP of 1.02, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-benzyl-5-(methanesulfonamido)-4-oxooctanediamide is sourced from PubChem (CID 159574053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).