tert-butyl N-[[5-[3-[(1R)-1-[(5-amino-2-methylbenzoyl)amino]ethyl]phenyl]thiophen-2-yl]methyl]carbamate

C26H31N3O3S — CID 156907335

About tert-butyl N-[[5-[3-[(1R)-1-[(5-amino-2-methylbenzoyl)amino]ethyl]phenyl]thiophen-2-yl]methyl]carbamate

tert-butyl N-[[5-[3-[(1R)-1-[(5-amino-2-methylbenzoyl)amino]ethyl]phenyl]thiophen-2-yl]methyl]carbamate (PubChem CID 156907335) has the molecular formula C26H31N3O3S and a molecular weight of 465.62 g/mol. Its IUPAC name is tert-butyl N-[[5-[3-[(1R)-1-[(5-amino-2-methylbenzoyl)amino]ethyl]phenyl]thiophen-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[5-[3-[(1R)-1-[(5-amino-2-methylbenzoyl)amino]ethyl]phenyl]thiophen-2-yl]methyl]carbamate
• PubChem CID: 156907335
• Molecular Formula: C26H31N3O3S
• Molecular Weight: 465.62 g/mol
• Exact Mass: 465.21
• IUPAC Name: tert-butyl N-[[5-[3-[(1R)-1-[(5-amino-2-methylbenzoyl)amino]ethyl]phenyl]thiophen-2-yl]methyl]carbamate
• SMILES: Cc1ccc(N)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CNC(=O)OC(C)(C)C)s2)c1
• InChI: InChI=1S/C26H31N3O3S/c1-16-9-10-20(27)14-22(16)24(30)29-17(2)18-7-6-8-19(13-18)23-12-11-21(33-23)15-28-25(31)32-26(3,4)5/h6-14,17H,15,27H2,1-5H3,(H,28,31)(H,29,30)/t17-/m1/s1
• InChIKey: SHSPLTGUTOVZEW-QGZVFWFLSA-N
• XLogP: 5.82
• TPSA: 93.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.62
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[3-[(1R)-1-[(5-amino-2-methylbenzoyl)amino]ethyl]phenyl]thiophen-2-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[5-[3-[(1R)-1-[(5-amino-2-methylbenzoyl)amino]ethyl]phenyl]thiophen-2-yl]methyl]carbamate (CID 156907335) is tert-butyl N-[[5-[3-[(1R)-1-[(5-amino-2-methylbenzoyl)amino]ethyl]phenyl]thiophen-2-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[5-[3-[(1R)-1-[(5-amino-2-methylbenzoyl)amino]ethyl]phenyl]thiophen-2-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[5-[3-[(1R)-1-[(5-amino-2-methylbenzoyl)amino]ethyl]phenyl]thiophen-2-yl]methyl]carbamate is Cc1ccc(N)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CNC(=O)OC(C)(C)C)s2)c1.

What is the InChIKey of tert-butyl N-[[5-[3-[(1R)-1-[(5-amino-2-methylbenzoyl)amino]ethyl]phenyl]thiophen-2-yl]methyl]carbamate?

The InChIKey is SHSPLTGUTOVZEW-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H31N3O3S/c1-16-9-10-20(27)14-22(16)24(30)29-17(2)18-7-6-8-19(13-18)23-12-11-21(33-23)15-28-25(31)32-26(3,4)5/h6-14,17H,15,27H2,1-5H3,(H,28,31)(H,29,30)/t17-/m1/s1.

What are the key properties of tert-butyl N-[[5-[3-[(1R)-1-[(5-amino-2-methylbenzoyl)amino]ethyl]phenyl]thiophen-2-yl]methyl]carbamate?

tert-butyl N-[[5-[3-[(1R)-1-[(5-amino-2-methylbenzoyl)amino]ethyl]phenyl]thiophen-2-yl]methyl]carbamate has a molecular weight of 465.62 g/mol, XLogP of 5.82, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[5-[3-[(1R)-1-[(5-amino-2-methylbenzoyl)amino]ethyl]phenyl]thiophen-2-yl]methyl]carbamate is sourced from PubChem (CID 156907335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).