tert-butyl N-[1-[[3-[5-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]furan-2-yl]phenyl]sulfonylamino]-1-oxo-4-phenylbutan-2-yl]carbamate

C34H35N5O6S2 — CID 131739745

About tert-butyl N-[1-[[3-[5-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]furan-2-yl]phenyl]sulfonylamino]-1-oxo-4-phenylbutan-2-yl]carbamate

tert-butyl N-[1-[[3-[5-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]furan-2-yl]phenyl]sulfonylamino]-1-oxo-4-phenylbutan-2-yl]carbamate (PubChem CID 131739745) has the molecular formula C34H35N5O6S2 and a molecular weight of 673.82 g/mol. Its IUPAC name is tert-butyl N-[1-[[3-[5-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]furan-2-yl]phenyl]sulfonylamino]-1-oxo-4-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[3-[5-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]furan-2-yl]phenyl]sulfonylamino]-1-oxo-4-phenylbutan-2-yl]carbamate
• PubChem CID: 131739745
• Molecular Formula: C34H35N5O6S2
• Molecular Weight: 673.82 g/mol
• Exact Mass: 673.20
• IUPAC Name: tert-butyl N-[1-[[3-[5-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]furan-2-yl]phenyl]sulfonylamino]-1-oxo-4-phenylbutan-2-yl]carbamate
• SMILES: CC(=NNc1nc2ccccc2s1)c1ccc(-c2cccc(S(=O)(=O)NC(=O)C(CCc3ccccc3)NC(=O)OC(C)(C)C)c2)o1
• InChI: InChI=1S/C34H35N5O6S2/c1-22(37-38-32-35-26-15-8-9-16-30(26)46-32)28-19-20-29(44-28)24-13-10-14-25(21-24)47(42,43)39-31(40)27(36-33(41)45-34(2,3)4)18-17-23-11-6-5-7-12-23/h5-16,19-21,27H,17-18H2,1-4H3,(H,35,38)(H,36,41)(H,39,40)
• InChIKey: UMBJPEFZTIGXFG-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 151.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.82
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[3-[5-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]furan-2-yl]phenyl]sulfonylamino]-1-oxo-4-phenylbutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[3-[5-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]furan-2-yl]phenyl]sulfonylamino]-1-oxo-4-phenylbutan-2-yl]carbamate (CID 131739745) is tert-butyl N-[1-[[3-[5-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]furan-2-yl]phenyl]sulfonylamino]-1-oxo-4-phenylbutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[3-[5-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]furan-2-yl]phenyl]sulfonylamino]-1-oxo-4-phenylbutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[3-[5-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]furan-2-yl]phenyl]sulfonylamino]-1-oxo-4-phenylbutan-2-yl]carbamate is CC(=NNc1nc2ccccc2s1)c1ccc(-c2cccc(S(=O)(=O)NC(=O)C(CCc3ccccc3)NC(=O)OC(C)(C)C)c2)o1.

What is the InChIKey of tert-butyl N-[1-[[3-[5-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]furan-2-yl]phenyl]sulfonylamino]-1-oxo-4-phenylbutan-2-yl]carbamate?

The InChIKey is UMBJPEFZTIGXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N5O6S2/c1-22(37-38-32-35-26-15-8-9-16-30(26)46-32)28-19-20-29(44-28)24-13-10-14-25(21-24)47(42,43)39-31(40)27(36-33(41)45-34(2,3)4)18-17-23-11-6-5-7-12-23/h5-16,19-21,27H,17-18H2,1-4H3,(H,35,38)(H,36,41)(H,39,40).

What are the key properties of tert-butyl N-[1-[[3-[5-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]furan-2-yl]phenyl]sulfonylamino]-1-oxo-4-phenylbutan-2-yl]carbamate?

tert-butyl N-[1-[[3-[5-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]furan-2-yl]phenyl]sulfonylamino]-1-oxo-4-phenylbutan-2-yl]carbamate has a molecular weight of 673.82 g/mol, XLogP of 6.72, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[3-[5-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]furan-2-yl]phenyl]sulfonylamino]-1-oxo-4-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 131739745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).