(1S,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5,6,6-trimethyl-N-[2-methyl-1-(prop-2-enoylamino)propyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C24H37F3N4O4 — CID 170203721

About (1S,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5,6,6-trimethyl-N-[2-methyl-1-(prop-2-enoylamino)propyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1S,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5,6,6-trimethyl-N-[2-methyl-1-(prop-2-enoylamino)propyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 170203721) has the molecular formula C24H37F3N4O4 and a molecular weight of 502.58 g/mol. Its IUPAC name is (1S,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5,6,6-trimethyl-N-[2-methyl-1-(prop-2-enoylamino)propyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1S,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5,6,6-trimethyl-N-[2-methyl-1-(prop-2-enoylamino)propyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 170203721
• Molecular Formula: C24H37F3N4O4
• Molecular Weight: 502.58 g/mol
• Exact Mass: 502.28
• IUPAC Name: (1S,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5,6,6-trimethyl-N-[2-methyl-1-(prop-2-enoylamino)propyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CC(=O)NC(NC(=O)[C@@H]1[C@H]2C(C)(C)[C@@]2(C)CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C(C)C
• InChI: InChI=1S/C24H37F3N4O4/c1-10-13(32)28-17(12(2)3)30-18(33)14-15-22(7,8)23(15,9)11-31(14)19(34)16(21(4,5)6)29-20(35)24(25,26)27/h10,12,14-17H,1,11H2,2-9H3,(H,28,32)(H,29,35)(H,30,33)/t14-,15-,16+,17?,23-/m0/s1
• InChIKey: BCQCMGJXALZYDV-KWWHXMFRSA-N
• XLogP: 2.35
• TPSA: 107.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.58
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5,6,6-trimethyl-N-[2-methyl-1-(prop-2-enoylamino)propyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1S,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5,6,6-trimethyl-N-[2-methyl-1-(prop-2-enoylamino)propyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 170203721) is (1S,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5,6,6-trimethyl-N-[2-methyl-1-(prop-2-enoylamino)propyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1S,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5,6,6-trimethyl-N-[2-methyl-1-(prop-2-enoylamino)propyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1S,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5,6,6-trimethyl-N-[2-methyl-1-(prop-2-enoylamino)propyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CC(=O)NC(NC(=O)[C@@H]1[C@H]2C(C)(C)[C@@]2(C)CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C(C)C.

What is the InChIKey of (1S,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5,6,6-trimethyl-N-[2-methyl-1-(prop-2-enoylamino)propyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is BCQCMGJXALZYDV-KWWHXMFRSA-N. The full InChI is InChI=1S/C24H37F3N4O4/c1-10-13(32)28-17(12(2)3)30-18(33)14-15-22(7,8)23(15,9)11-31(14)19(34)16(21(4,5)6)29-20(35)24(25,26)27/h10,12,14-17H,1,11H2,2-9H3,(H,28,32)(H,29,35)(H,30,33)/t14-,15-,16+,17?,23-/m0/s1.

What are the key properties of (1S,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5,6,6-trimethyl-N-[2-methyl-1-(prop-2-enoylamino)propyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1S,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5,6,6-trimethyl-N-[2-methyl-1-(prop-2-enoylamino)propyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 502.58 g/mol, XLogP of 2.35, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5,6,6-trimethyl-N-[2-methyl-1-(prop-2-enoylamino)propyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 170203721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).