propan-2-yl N-[(2R)-1-[(1R)-2-[[(1R)-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

C31H41N5O5 — CID 170631839

About propan-2-yl N-[(2R)-1-[(1R)-2-[[(1R)-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

propan-2-yl N-[(2R)-1-[(1R)-2-[[(1R)-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 170631839) has the molecular formula C31H41N5O5 and a molecular weight of 563.70 g/mol. Its IUPAC name is propan-2-yl N-[(2R)-1-[(1R)-2-[[(1R)-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: propan-2-yl N-[(2R)-1-[(1R)-2-[[(1R)-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: 170631839
• Molecular Formula: C31H41N5O5
• Molecular Weight: 563.70 g/mol
• Exact Mass: 563.31
• IUPAC Name: propan-2-yl N-[(2R)-1-[(1R)-2-[[(1R)-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(C[C@H](C#N)NC(=O)C3[C@@H]4C(CN3C(=O)[C@H](NC(=O)OC(C)C)C(C)(C)C)C4(C)C)cc2c1
• InChI: InChI=1S/C31H41N5O5/c1-16(2)41-29(40)35-25(30(4,5)6)28(39)36-15-21-23(31(21,7)8)24(36)27(38)33-20(14-32)13-19-12-18-11-17(3)9-10-22(18)34-26(19)37/h9-12,16,20-21,23-25H,13,15H2,1-8H3,(H,33,38)(H,34,37)(H,35,40)/t20-,21?,23+,24?,25+/m1/s1
• InChIKey: OBQMSXYSDLYRCV-BYTWCZSVSA-N
• XLogP: 3.42
• TPSA: 144.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.70
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[(2R)-1-[(1R)-2-[[(1R)-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 propan-2-yl N-[(2R)-1-[(1R)-2-[[(1R)-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 170631839) is propan-2-yl N-[(2R)-1-[(1R)-2-[[(1R)-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 propan-2-yl N-[(2R)-1-[(1R)-2-[[(1R)-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 propan-2-yl N-[(2R)-1-[(1R)-2-[[(1R)-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(C[C@H](C#N)NC(=O)C3[C@@H]4C(CN3C(=O)[C@H](NC(=O)OC(C)C)C(C)(C)C)C4(C)C)cc2c1.

What is the InChIKey of propan-2-yl N-[(2R)-1-[(1R)-2-[[(1R)-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 OBQMSXYSDLYRCV-BYTWCZSVSA-N. The full InChI is InChI=1S/C31H41N5O5/c1-16(2)41-29(40)35-25(30(4,5)6)28(39)36-15-21-23(31(21,7)8)24(36)27(38)33-20(14-32)13-19-12-18-11-17(3)9-10-22(18)34-26(19)37/h9-12,16,20-21,23-25H,13,15H2,1-8H3,(H,33,38)(H,34,37)(H,35,40)/t20-,21?,23+,24?,25+/m1/s1.

What are the key properties of propan-2-yl N-[(2R)-1-[(1R)-2-[[(1R)-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?

propan-2-yl N-[(2R)-1-[(1R)-2-[[(1R)-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 563.70 g/mol, XLogP of 3.42, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[(2R)-1-[(1R)-2-[[(1R)-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 170631839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).