tert-butyl N-[4-[[3-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclobutyl]amino]-4-oxobut-2-ynyl]carbamate

C26H36N4O4 — CID 155674946

About tert-butyl N-[4-[[3-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclobutyl]amino]-4-oxobut-2-ynyl]carbamate

tert-butyl N-[4-[[3-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclobutyl]amino]-4-oxobut-2-ynyl]carbamate (PubChem CID 155674946) has the molecular formula C26H36N4O4 and a molecular weight of 468.60 g/mol. Its IUPAC name is tert-butyl N-[4-[[3-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclobutyl]amino]-4-oxobut-2-ynyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[3-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclobutyl]amino]-4-oxobut-2-ynyl]carbamate
• PubChem CID: 155674946
• Molecular Formula: C26H36N4O4
• Molecular Weight: 468.60 g/mol
• Exact Mass: 468.27
• IUPAC Name: tert-butyl N-[4-[[3-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclobutyl]amino]-4-oxobut-2-ynyl]carbamate
• SMILES: CCC(=O)N1c2ccccc2[C@H](NC2CC(NC(=O)C#CCNC(=O)OC(C)(C)C)C2)C[C@@H]1C
• InChI: InChI=1S/C26H36N4O4/c1-6-24(32)30-17(2)14-21(20-10-7-8-11-22(20)30)28-18-15-19(16-18)29-23(31)12-9-13-27-25(33)34-26(3,4)5/h7-8,10-11,17-19,21,28H,6,13-16H2,1-5H3,(H,27,33)(H,29,31)/t17-,18?,19?,21+/m0/s1
• InChIKey: OWOXYYAMFYNGKE-LANMQJKKSA-N
• XLogP: 3.03
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.60
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[4-[[3-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclobutyl]amino]-4-oxobut-2-ynyl]carbamate (CID 155674946) is tert-butyl N-[4-[[3-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclobutyl]amino]-4-oxobut-2-ynyl]carbamate.

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

The canonical SMILES for tert-butyl N-[4-[[3-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclobutyl]amino]-4-oxobut-2-ynyl]carbamate is CCC(=O)N1c2ccccc2[C@H](NC2CC(NC(=O)C#CCNC(=O)OC(C)(C)C)C2)C[C@@H]1C.

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

The InChIKey is OWOXYYAMFYNGKE-LANMQJKKSA-N. The full InChI is InChI=1S/C26H36N4O4/c1-6-24(32)30-17(2)14-21(20-10-7-8-11-22(20)30)28-18-15-19(16-18)29-23(31)12-9-13-27-25(33)34-26(3,4)5/h7-8,10-11,17-19,21,28H,6,13-16H2,1-5H3,(H,27,33)(H,29,31)/t17-,18?,19?,21+/m0/s1.

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

tert-butyl N-[4-[[3-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclobutyl]amino]-4-oxobut-2-ynyl]carbamate has a molecular weight of 468.60 g/mol, XLogP of 3.03, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[3-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclobutyl]amino]-4-oxobut-2-ynyl]carbamate is sourced from PubChem (CID 155674946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).