(1R,2S,5S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C20H29F3N4O4 — CID 166156662

About (1R,2S,5S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 166156662) has the molecular formula C20H29F3N4O4 and a molecular weight of 446.47 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 166156662
• Molecular Formula: C20H29F3N4O4
• Molecular Weight: 446.47 g/mol
• Exact Mass: 446.21
• IUPAC Name: (1R,2S,5S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC(C)[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C1CC1)C2(C)C)C(N)=O
• InChI: InChI=1S/C20H29F3N4O4/c1-8(2)12(15(24)28)25-16(29)14-11-10(19(11,3)4)7-27(14)17(30)13(9-5-6-9)26-18(31)20(21,22)23/h8-14H,5-7H2,1-4H3,(H2,24,28)(H,25,29)(H,26,31)/t10-,11-,12-,13-,14-/m0/s1
• InChIKey: YTQJRCMGQVVACI-PEDHHIEDSA-N
• XLogP: 0.55
• TPSA: 121.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.47
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 166156662) is (1R,2S,5S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C1CC1)C2(C)C)C(N)=O.

What is the InChIKey of (1R,2S,5S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is YTQJRCMGQVVACI-PEDHHIEDSA-N. The full InChI is InChI=1S/C20H29F3N4O4/c1-8(2)12(15(24)28)25-16(29)14-11-10(19(11,3)4)7-27(14)17(30)13(9-5-6-9)26-18(31)20(21,22)23/h8-14H,5-7H2,1-4H3,(H2,24,28)(H,25,29)(H,26,31)/t10-,11-,12-,13-,14-/m0/s1.

What are the key properties of (1R,2S,5S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 446.47 g/mol, XLogP of 0.55, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 166156662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).