tert-butyl N-[2-[5-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]thiophen-2-yl]ethyl]carbamate

C30H37N3O3S — CID 155773095

About tert-butyl N-[2-[5-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]thiophen-2-yl]ethyl]carbamate

tert-butyl N-[2-[5-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]thiophen-2-yl]ethyl]carbamate (PubChem CID 155773095) has the molecular formula C30H37N3O3S and a molecular weight of 519.71 g/mol. Its IUPAC name is tert-butyl N-[2-[5-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]thiophen-2-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[5-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]thiophen-2-yl]ethyl]carbamate
• PubChem CID: 155773095
• Molecular Formula: C30H37N3O3S
• Molecular Weight: 519.71 g/mol
• Exact Mass: 519.26
• IUPAC Name: tert-butyl N-[2-[5-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]thiophen-2-yl]ethyl]carbamate
• SMILES: CCC(=O)N1c2ccccc2[C@H](Nc2ccc(-c3ccc(CCNC(=O)OC(C)(C)C)s3)cc2)C[C@@H]1C
• InChI: InChI=1S/C30H37N3O3S/c1-6-28(34)33-20(2)19-25(24-9-7-8-10-26(24)33)32-22-13-11-21(12-14-22)27-16-15-23(37-27)17-18-31-29(35)36-30(3,4)5/h7-16,20,25,32H,6,17-19H2,1-5H3,(H,31,35)/t20-,25+/m0/s1
• InChIKey: PYTIGNKZHIWYRS-NBGIEHNGSA-N
• XLogP: 7.17
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.71
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]thiophen-2-yl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[5-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]thiophen-2-yl]ethyl]carbamate (CID 155773095) is tert-butyl N-[2-[5-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]thiophen-2-yl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[5-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]thiophen-2-yl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[5-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]thiophen-2-yl]ethyl]carbamate is CCC(=O)N1c2ccccc2[C@H](Nc2ccc(-c3ccc(CCNC(=O)OC(C)(C)C)s3)cc2)C[C@@H]1C.

What is the InChIKey of tert-butyl N-[2-[5-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]thiophen-2-yl]ethyl]carbamate?

The InChIKey is PYTIGNKZHIWYRS-NBGIEHNGSA-N. The full InChI is InChI=1S/C30H37N3O3S/c1-6-28(34)33-20(2)19-25(24-9-7-8-10-26(24)33)32-22-13-11-21(12-14-22)27-16-15-23(37-27)17-18-31-29(35)36-30(3,4)5/h7-16,20,25,32H,6,17-19H2,1-5H3,(H,31,35)/t20-,25+/m0/s1.

What are the key properties of tert-butyl N-[2-[5-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]thiophen-2-yl]ethyl]carbamate?

tert-butyl N-[2-[5-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]thiophen-2-yl]ethyl]carbamate has a molecular weight of 519.71 g/mol, XLogP of 7.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[5-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]thiophen-2-yl]ethyl]carbamate is sourced from PubChem (CID 155773095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).