2-acetamido-N-[3-[(2Z)-2-[[(7E)-7-[[3-[3-[(2-acetamido-4-methylpentanoyl)amino]propyl]-6-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazol-3-yl]propyl]-4-methylpentanamide

C60H71N6O4S2+ — CID 21020921

About 2-acetamido-N-[3-[(2Z)-2-[[(7E)-7-[[3-[3-[(2-acetamido-4-methylpentanoyl)amino]propyl]-6-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazol-3-yl]propyl]-4-methylpentanamide

2-acetamido-N-[3-[(2Z)-2-[[(7E)-7-[[3-[3-[(2-acetamido-4-methylpentanoyl)amino]propyl]-6-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazol-3-yl]propyl]-4-methylpentanamide (PubChem CID 21020921) has the molecular formula C60H71N6O4S2+ and a molecular weight of 1004.40 g/mol. Its IUPAC name is 2-acetamido-N-[3-[(2Z)-2-[[(7E)-7-[[3-[3-[(2-acetamido-4-methylpentanoyl)amino]propyl]-6-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazol-3-yl]propyl]-4-methylpentanamide.

Molecular Properties

• Compound Name: 2-acetamido-N-[3-[(2Z)-2-[[(7E)-7-[[3-[3-[(2-acetamido-4-methylpentanoyl)amino]propyl]-6-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazol-3-yl]propyl]-4-methylpentanamide
• PubChem CID: 21020921
• Molecular Formula: C60H71N6O4S2+
• Molecular Weight: 1004.40 g/mol
• Exact Mass: 1003.50
• IUPAC Name: 2-acetamido-N-[3-[(2Z)-2-[[(7E)-7-[[3-[3-[(2-acetamido-4-methylpentanoyl)amino]propyl]-6-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazol-3-yl]propyl]-4-methylpentanamide
• SMILES: CC(=O)NC(CC(C)C)C(=O)NCCCN1/C(=C/C2=CC3=C/C(=C/c4sc5cc(-c6ccccc6)ccc5[n+]4CCCNC(=O)C(CC(C)C)NC(C)=O)CCC3CC2)Sc2cc(-c3ccccc3)ccc21
• InChI: InChI=1S/C60H70N6O4S2/c1-39(2)31-51(63-41(5)67)59(69)61-27-13-29-65-53-25-23-48(45-15-9-7-10-16-45)37-55(53)71-57(65)35-43-19-21-47-22-20-44(34-50(47)33-43)36-58-66(30-14-28-62-60(70)52(32-40(3)4)64-42(6)68)54-26-24-49(38-56(54)72-58)46-17-11-8-12-18-46/h7-12,15-18,23-26,33-40,47,51-52H,13-14,19-22,27-32H2,1-6H3,(H3-,61,62,63,64,67,68,69,70)/p+1
• InChIKey: REAZSEMWDWTJDW-UHFFFAOYSA-O
• XLogP: 11.53
• TPSA: 123.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1004.40
LogP ≤ 5	11.53
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[3-[(2Z)-2-[[(7E)-7-[[3-[3-[(2-acetamido-4-methylpentanoyl)amino]propyl]-6-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazol-3-yl]propyl]-4-methylpentanamide?

The IUPAC name of 2-acetamido-N-[3-[(2Z)-2-[[(7E)-7-[[3-[3-[(2-acetamido-4-methylpentanoyl)amino]propyl]-6-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazol-3-yl]propyl]-4-methylpentanamide (CID 21020921) is 2-acetamido-N-[3-[(2Z)-2-[[(7E)-7-[[3-[3-[(2-acetamido-4-methylpentanoyl)amino]propyl]-6-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazol-3-yl]propyl]-4-methylpentanamide.

What is the SMILES notation for 2-acetamido-N-[3-[(2Z)-2-[[(7E)-7-[[3-[3-[(2-acetamido-4-methylpentanoyl)amino]propyl]-6-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazol-3-yl]propyl]-4-methylpentanamide?

The canonical SMILES for 2-acetamido-N-[3-[(2Z)-2-[[(7E)-7-[[3-[3-[(2-acetamido-4-methylpentanoyl)amino]propyl]-6-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazol-3-yl]propyl]-4-methylpentanamide is CC(=O)NC(CC(C)C)C(=O)NCCCN1/C(=C/C2=CC3=C/C(=C/c4sc5cc(-c6ccccc6)ccc5[n+]4CCCNC(=O)C(CC(C)C)NC(C)=O)CCC3CC2)Sc2cc(-c3ccccc3)ccc21.

What is the InChIKey of 2-acetamido-N-[3-[(2Z)-2-[[(7E)-7-[[3-[3-[(2-acetamido-4-methylpentanoyl)amino]propyl]-6-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazol-3-yl]propyl]-4-methylpentanamide?

The InChIKey is REAZSEMWDWTJDW-UHFFFAOYSA-O. The full InChI is InChI=1S/C60H70N6O4S2/c1-39(2)31-51(63-41(5)67)59(69)61-27-13-29-65-53-25-23-48(45-15-9-7-10-16-45)37-55(53)71-57(65)35-43-19-21-47-22-20-44(34-50(47)33-43)36-58-66(30-14-28-62-60(70)52(32-40(3)4)64-42(6)68)54-26-24-49(38-56(54)72-58)46-17-11-8-12-18-46/h7-12,15-18,23-26,33-40,47,51-52H,13-14,19-22,27-32H2,1-6H3,(H3-,61,62,63,64,67,68,69,70)/p+1.

What are the key properties of 2-acetamido-N-[3-[(2Z)-2-[[(7E)-7-[[3-[3-[(2-acetamido-4-methylpentanoyl)amino]propyl]-6-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazol-3-yl]propyl]-4-methylpentanamide?

2-acetamido-N-[3-[(2Z)-2-[[(7E)-7-[[3-[3-[(2-acetamido-4-methylpentanoyl)amino]propyl]-6-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazol-3-yl]propyl]-4-methylpentanamide has a molecular weight of 1004.40 g/mol, XLogP of 11.53, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetamido-N-[3-[(2Z)-2-[[(7E)-7-[[3-[3-[(2-acetamido-4-methylpentanoyl)amino]propyl]-6-phenyl-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-6-phenyl-1,3-benzothiazol-3-yl]propyl]-4-methylpentanamide is sourced from PubChem (CID 21020921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).