tert-butyl (1R,3S,5R)-5-[[[(2R)-2-methylhex-5-enoyl]amino]methyl]-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

C26H35F3N4O4 — CID 162768781

About tert-butyl (1R,3S,5R)-5-[[[(2R)-2-methylhex-5-enoyl]amino]methyl]-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl (1R,3S,5R)-5-[[[(2R)-2-methylhex-5-enoyl]amino]methyl]-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 162768781) has the molecular formula C26H35F3N4O4 and a molecular weight of 524.58 g/mol. Its IUPAC name is tert-butyl (1R,3S,5R)-5-[[[(2R)-2-methylhex-5-enoyl]amino]methyl]-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,3S,5R)-5-[[[(2R)-2-methylhex-5-enoyl]amino]methyl]-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
• PubChem CID: 162768781
• Molecular Formula: C26H35F3N4O4
• Molecular Weight: 524.58 g/mol
• Exact Mass: 524.26
• IUPAC Name: tert-butyl (1R,3S,5R)-5-[[[(2R)-2-methylhex-5-enoyl]amino]methyl]-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
• SMILES: C=CCC[C@@H](C)C(=O)NC[C@@]12C[C@@H](C(=O)Nc3nc(C(F)(F)F)ccc3C)N(C(=O)OC(C)(C)C)[C@@H]1C2
• InChI: InChI=1S/C26H35F3N4O4/c1-7-8-9-16(3)21(34)30-14-25-12-17(33(19(25)13-25)23(36)37-24(4,5)6)22(35)32-20-15(2)10-11-18(31-20)26(27,28)29/h7,10-11,16-17,19H,1,8-9,12-14H2,2-6H3,(H,30,34)(H,31,32,35)/t16-,17+,19-,25+/m1/s1
• InChIKey: VVULJDRJKGMUAF-HQSBFWBVSA-N
• XLogP: 4.83
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.58
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,5R)-5-[[[(2R)-2-methylhex-5-enoyl]amino]methyl]-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The IUPAC name of tert-butyl (1R,3S,5R)-5-[[[(2R)-2-methylhex-5-enoyl]amino]methyl]-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 162768781) is tert-butyl (1R,3S,5R)-5-[[[(2R)-2-methylhex-5-enoyl]amino]methyl]-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

What is the SMILES notation for tert-butyl (1R,3S,5R)-5-[[[(2R)-2-methylhex-5-enoyl]amino]methyl]-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The canonical SMILES for tert-butyl (1R,3S,5R)-5-[[[(2R)-2-methylhex-5-enoyl]amino]methyl]-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is C=CCC[C@@H](C)C(=O)NC[C@@]12C[C@@H](C(=O)Nc3nc(C(F)(F)F)ccc3C)N(C(=O)OC(C)(C)C)[C@@H]1C2.

What is the InChIKey of tert-butyl (1R,3S,5R)-5-[[[(2R)-2-methylhex-5-enoyl]amino]methyl]-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The InChIKey is VVULJDRJKGMUAF-HQSBFWBVSA-N. The full InChI is InChI=1S/C26H35F3N4O4/c1-7-8-9-16(3)21(34)30-14-25-12-17(33(19(25)13-25)23(36)37-24(4,5)6)22(35)32-20-15(2)10-11-18(31-20)26(27,28)29/h7,10-11,16-17,19H,1,8-9,12-14H2,2-6H3,(H,30,34)(H,31,32,35)/t16-,17+,19-,25+/m1/s1.

What are the key properties of tert-butyl (1R,3S,5R)-5-[[[(2R)-2-methylhex-5-enoyl]amino]methyl]-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

tert-butyl (1R,3S,5R)-5-[[[(2R)-2-methylhex-5-enoyl]amino]methyl]-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 524.58 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,3S,5R)-5-[[[(2R)-2-methylhex-5-enoyl]amino]methyl]-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 162768781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).