tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate

C29H38N4O3S — CID 58749664

About tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate

tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate (PubChem CID 58749664) has the molecular formula C29H38N4O3S and a molecular weight of 522.72 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate
• PubChem CID: 58749664
• Molecular Formula: C29H38N4O3S
• Molecular Weight: 522.72 g/mol
• Exact Mass: 522.27
• IUPAC Name: tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC[C@@H](NC(=O)c1cc2cc3c(nc2s1)CCC(C(C)(C)C)C3)c1cccc(N)c1
• InChI: InChI=1S/C29H38N4O3S/c1-28(2,3)20-10-11-22-18(13-20)12-19-15-24(37-26(19)33-22)25(34)32-23(17-8-7-9-21(30)14-17)16-31-27(35)36-29(4,5)6/h7-9,12,14-15,20,23H,10-11,13,16,30H2,1-6H3,(H,31,35)(H,32,34)/t20?,23-/m1/s1
• InChIKey: WBPMAZQQRDMKPL-GWQXNCQPSA-N
• XLogP: 6.03
• TPSA: 106.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.72
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate (CID 58749664) is tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate is CC(C)(C)OC(=O)NC[C@@H](NC(=O)c1cc2cc3c(nc2s1)CCC(C(C)(C)C)C3)c1cccc(N)c1.

What is the InChIKey of tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate?

The InChIKey is WBPMAZQQRDMKPL-GWQXNCQPSA-N. The full InChI is InChI=1S/C29H38N4O3S/c1-28(2,3)20-10-11-22-18(13-20)12-19-15-24(37-26(19)33-22)25(34)32-23(17-8-7-9-21(30)14-17)16-31-27(35)36-29(4,5)6/h7-9,12,14-15,20,23H,10-11,13,16,30H2,1-6H3,(H,31,35)(H,32,34)/t20?,23-/m1/s1.

What are the key properties of tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate?

tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate has a molecular weight of 522.72 g/mol, XLogP of 6.03, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate is sourced from PubChem (CID 58749664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).