3-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-[3-[(1R,2R,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]prop-2-enoylamino]propanamide

C32H44F3N5O5 — CID 170632326

About 3-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-[3-[(1R,2R,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]prop-2-enoylamino]propanamide

3-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-[3-[(1R,2R,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]prop-2-enoylamino]propanamide (PubChem CID 170632326) has the molecular formula C32H44F3N5O5 and a molecular weight of 635.73 g/mol. Its IUPAC name is 3-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-[3-[(1R,2R,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]prop-2-enoylamino]propanamide.

Molecular Properties

• Compound Name: 3-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-[3-[(1R,2R,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]prop-2-enoylamino]propanamide
• PubChem CID: 170632326
• Molecular Formula: C32H44F3N5O5
• Molecular Weight: 635.73 g/mol
• Exact Mass: 635.33
• IUPAC Name: 3-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-[3-[(1R,2R,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]prop-2-enoylamino]propanamide
• SMILES: CC1(C)CCc2[nH]c(=O)c(CC(NC(=O)C=C[C@@H]3[C@@H]4[C@H](CN3C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C4(C)C)C(N)=O)cc2C1
• InChI: InChI=1S/C32H44F3N5O5/c1-29(2,3)24(39-28(45)32(33,34)35)27(44)40-15-18-23(31(18,6)7)21(40)8-9-22(41)37-20(25(36)42)13-16-12-17-14-30(4,5)11-10-19(17)38-26(16)43/h8-9,12,18,20-21,23-24H,10-11,13-15H2,1-7H3,(H2,36,42)(H,37,41)(H,38,43)(H,39,45)/t18-,20?,21+,23-,24+/m0/s1
• InChIKey: FMFFZHOWHRQWEX-OVYNIAOSSA-N
• XLogP: 2.53
• TPSA: 154.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.73
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-[3-[(1R,2R,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]prop-2-enoylamino]propanamide?

The IUPAC name of 3-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-[3-[(1R,2R,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]prop-2-enoylamino]propanamide (CID 170632326) is 3-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-[3-[(1R,2R,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]prop-2-enoylamino]propanamide.

What is the SMILES notation for 3-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-[3-[(1R,2R,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]prop-2-enoylamino]propanamide?

The canonical SMILES for 3-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-[3-[(1R,2R,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]prop-2-enoylamino]propanamide is CC1(C)CCc2[nH]c(=O)c(CC(NC(=O)C=C[C@@H]3[C@@H]4[C@H](CN3C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C4(C)C)C(N)=O)cc2C1.

What is the InChIKey of 3-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-[3-[(1R,2R,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]prop-2-enoylamino]propanamide?

The InChIKey is FMFFZHOWHRQWEX-OVYNIAOSSA-N. The full InChI is InChI=1S/C32H44F3N5O5/c1-29(2,3)24(39-28(45)32(33,34)35)27(44)40-15-18-23(31(18,6)7)21(40)8-9-22(41)37-20(25(36)42)13-16-12-17-14-30(4,5)11-10-19(17)38-26(16)43/h8-9,12,18,20-21,23-24H,10-11,13-15H2,1-7H3,(H2,36,42)(H,37,41)(H,38,43)(H,39,45)/t18-,20?,21+,23-,24+/m0/s1.

What are the key properties of 3-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-[3-[(1R,2R,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]prop-2-enoylamino]propanamide?

3-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-[3-[(1R,2R,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]prop-2-enoylamino]propanamide has a molecular weight of 635.73 g/mol, XLogP of 2.53, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinolin-3-yl)-2-[3-[(1R,2R,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]prop-2-enoylamino]propanamide is sourced from PubChem (CID 170632326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).