tert-butyl N-[3-[2-[2-[3-[[4-[(2-cyano-1,3-benzothiazol-6-yl)amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate

C27H39N5O7S — CID 86726266

About tert-butyl N-[3-[2-[2-[3-[[4-[(2-cyano-1,3-benzothiazol-6-yl)amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate

tert-butyl N-[3-[2-[2-[3-[[4-[(2-cyano-1,3-benzothiazol-6-yl)amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate (PubChem CID 86726266) has the molecular formula C27H39N5O7S and a molecular weight of 577.70 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[2-[3-[[4-[(2-cyano-1,3-benzothiazol-6-yl)amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[2-[2-[3-[[4-[(2-cyano-1,3-benzothiazol-6-yl)amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate
• PubChem CID: 86726266
• Molecular Formula: C27H39N5O7S
• Molecular Weight: 577.70 g/mol
• Exact Mass: 577.26
• IUPAC Name: tert-butyl N-[3-[2-[2-[3-[[4-[(2-cyano-1,3-benzothiazol-6-yl)amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)Nc1ccc2nc(C#N)sc2c1
• InChI: InChI=1S/C27H39N5O7S/c1-27(2,3)39-26(35)30-11-5-13-37-15-17-38-16-14-36-12-4-10-29-23(33)8-9-24(34)31-20-6-7-21-22(18-20)40-25(19-28)32-21/h6-7,18H,4-5,8-17H2,1-3H3,(H,29,33)(H,30,35)(H,31,34)
• InChIKey: YKMSJIOAPDMSRW-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 160.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.70
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[2-[3-[[4-[(2-cyano-1,3-benzothiazol-6-yl)amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[2-[2-[3-[[4-[(2-cyano-1,3-benzothiazol-6-yl)amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate (CID 86726266) is tert-butyl N-[3-[2-[2-[3-[[4-[(2-cyano-1,3-benzothiazol-6-yl)amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[2-[2-[3-[[4-[(2-cyano-1,3-benzothiazol-6-yl)amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[2-[2-[3-[[4-[(2-cyano-1,3-benzothiazol-6-yl)amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate is CC(C)(C)OC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)Nc1ccc2nc(C#N)sc2c1.

What is the InChIKey of tert-butyl N-[3-[2-[2-[3-[[4-[(2-cyano-1,3-benzothiazol-6-yl)amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate?

The InChIKey is YKMSJIOAPDMSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O7S/c1-27(2,3)39-26(35)30-11-5-13-37-15-17-38-16-14-36-12-4-10-29-23(33)8-9-24(34)31-20-6-7-21-22(18-20)40-25(19-28)32-21/h6-7,18H,4-5,8-17H2,1-3H3,(H,29,33)(H,30,35)(H,31,34).

What are the key properties of tert-butyl N-[3-[2-[2-[3-[[4-[(2-cyano-1,3-benzothiazol-6-yl)amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate?

tert-butyl N-[3-[2-[2-[3-[[4-[(2-cyano-1,3-benzothiazol-6-yl)amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate has a molecular weight of 577.70 g/mol, XLogP of 3.36, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[2-[2-[3-[[4-[(2-cyano-1,3-benzothiazol-6-yl)amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate is sourced from PubChem (CID 86726266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).