(1R,2S,5S)-3-[(2S)-2-[[(2R)-3,3-dimethyl-1-[methyl-(2,2,2-trifluoroacetyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C33H53F3N6O6 — CID 46225547

About (1R,2S,5S)-3-[(2S)-2-[[(2R)-3,3-dimethyl-1-[methyl-(2,2,2-trifluoroacetyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-2-[[(2R)-3,3-dimethyl-1-[methyl-(2,2,2-trifluoroacetyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 46225547) has the molecular formula C33H53F3N6O6 and a molecular weight of 686.82 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-[[(2R)-3,3-dimethyl-1-[methyl-(2,2,2-trifluoroacetyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-3-[(2S)-2-[[(2R)-3,3-dimethyl-1-[methyl-(2,2,2-trifluoroacetyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 46225547
• Molecular Formula: C33H53F3N6O6
• Molecular Weight: 686.82 g/mol
• Exact Mass: 686.40
• IUPAC Name: (1R,2S,5S)-3-[(2S)-2-[[(2R)-3,3-dimethyl-1-[methyl-(2,2,2-trifluoroacetyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@@H](CN(C)C(=O)C(F)(F)F)C(C)(C)C)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C33H53F3N6O6/c1-12-14-19(23(43)26(45)37-15-13-2)38-25(44)22-21-18(32(21,9)10)16-42(22)27(46)24(31(6,7)8)40-29(48)39-20(30(3,4)5)17-41(11)28(47)33(34,35)36/h13,18-22,24H,2,12,14-17H2,1,3-11H3,(H,37,45)(H,38,44)(H2,39,40,48)/t18-,19?,20-,21-,22-,24+/m0/s1
• InChIKey: IOAGGWIJZVTJJV-IDSYACFFSA-N
• XLogP: 2.77
• TPSA: 157.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.82
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[(2S)-2-[[(2R)-3,3-dimethyl-1-[methyl-(2,2,2-trifluoroacetyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-3-[(2S)-2-[[(2R)-3,3-dimethyl-1-[methyl-(2,2,2-trifluoroacetyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 46225547) is (1R,2S,5S)-3-[(2S)-2-[[(2R)-3,3-dimethyl-1-[methyl-(2,2,2-trifluoroacetyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-3-[(2S)-2-[[(2R)-3,3-dimethyl-1-[methyl-(2,2,2-trifluoroacetyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-[[(2R)-3,3-dimethyl-1-[methyl-(2,2,2-trifluoroacetyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@@H](CN(C)C(=O)C(F)(F)F)C(C)(C)C)C(C)(C)C)C2(C)C.

What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-[[(2R)-3,3-dimethyl-1-[methyl-(2,2,2-trifluoroacetyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is IOAGGWIJZVTJJV-IDSYACFFSA-N. The full InChI is InChI=1S/C33H53F3N6O6/c1-12-14-19(23(43)26(45)37-15-13-2)38-25(44)22-21-18(32(21,9)10)16-42(22)27(46)24(31(6,7)8)40-29(48)39-20(30(3,4)5)17-41(11)28(47)33(34,35)36/h13,18-22,24H,2,12,14-17H2,1,3-11H3,(H,37,45)(H,38,44)(H2,39,40,48)/t18-,19?,20-,21-,22-,24+/m0/s1.

What are the key properties of (1R,2S,5S)-3-[(2S)-2-[[(2R)-3,3-dimethyl-1-[methyl-(2,2,2-trifluoroacetyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-3-[(2S)-2-[[(2R)-3,3-dimethyl-1-[methyl-(2,2,2-trifluoroacetyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 686.82 g/mol, XLogP of 2.77, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-3-[(2S)-2-[[(2R)-3,3-dimethyl-1-[methyl-(2,2,2-trifluoroacetyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 46225547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).