tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyano-2-(6-methyl-2-oxo-1H-quinolin-3-yl)ethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C32H43N5O5 — CID 170632052

About tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyano-2-(6-methyl-2-oxo-1H-quinolin-3-yl)ethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyano-2-(6-methyl-2-oxo-1H-quinolin-3-yl)ethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 170632052) has the molecular formula C32H43N5O5 and a molecular weight of 577.73 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyano-2-(6-methyl-2-oxo-1H-quinolin-3-yl)ethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyano-2-(6-methyl-2-oxo-1H-quinolin-3-yl)ethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 170632052
• Molecular Formula: C32H43N5O5
• Molecular Weight: 577.73 g/mol
• Exact Mass: 577.33
• IUPAC Name: tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyano-2-(6-methyl-2-oxo-1H-quinolin-3-yl)ethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: Cc1ccc2[nH]c(=O)c(CC(C#N)NC(=O)[C@@H]3[C@@H]4[C@H](CN3C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C4(C)C)cc2c1
• InChI: InChI=1S/C32H43N5O5/c1-17-10-11-22-18(12-17)13-19(26(38)35-22)14-20(15-33)34-27(39)24-23-21(32(23,8)9)16-37(24)28(40)25(30(2,3)4)36-29(41)42-31(5,6)7/h10-13,20-21,23-25H,14,16H2,1-9H3,(H,34,39)(H,35,38)(H,36,41)/t20?,21-,23-,24-,25+/m0/s1
• InChIKey: AMEWDJJWKUVERQ-DIKJBLFWSA-N
• XLogP: 3.81
• TPSA: 144.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.73
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyano-2-(6-methyl-2-oxo-1H-quinolin-3-yl)ethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyano-2-(6-methyl-2-oxo-1H-quinolin-3-yl)ethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 170632052) is tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyano-2-(6-methyl-2-oxo-1H-quinolin-3-yl)ethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyano-2-(6-methyl-2-oxo-1H-quinolin-3-yl)ethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyano-2-(6-methyl-2-oxo-1H-quinolin-3-yl)ethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is Cc1ccc2[nH]c(=O)c(CC(C#N)NC(=O)[C@@H]3[C@@H]4[C@H](CN3C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C4(C)C)cc2c1.

What is the InChIKey of tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyano-2-(6-methyl-2-oxo-1H-quinolin-3-yl)ethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is AMEWDJJWKUVERQ-DIKJBLFWSA-N. The full InChI is InChI=1S/C32H43N5O5/c1-17-10-11-22-18(12-17)13-19(26(38)35-22)14-20(15-33)34-27(39)24-23-21(32(23,8)9)16-37(24)28(40)25(30(2,3)4)36-29(41)42-31(5,6)7/h10-13,20-21,23-25H,14,16H2,1-9H3,(H,34,39)(H,35,38)(H,36,41)/t20?,21-,23-,24-,25+/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyano-2-(6-methyl-2-oxo-1H-quinolin-3-yl)ethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyano-2-(6-methyl-2-oxo-1H-quinolin-3-yl)ethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 577.73 g/mol, XLogP of 3.81, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyano-2-(6-methyl-2-oxo-1H-quinolin-3-yl)ethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 170632052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).