(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[methyl(propan-2-yl)amino]-1-oxobutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-N-[(3S)-6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C33H53F3N6O6 — CID 58845613

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

(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[methyl(propan-2-yl)amino]-1-oxobutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-N-[(3S)-6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58845613) has the molecular formula C33H53F3N6O6 and a molecular weight of 686.82 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[methyl(propan-2-yl)amino]-1-oxobutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-N-[(3S)-6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[methyl(propan-2-yl)amino]-1-oxobutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-N-[(3S)-6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 58845613
• Molecular Formula: C33H53F3N6O6
• Molecular Weight: 686.82 g/mol
• Exact Mass: 686.40
• IUPAC Name: (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[methyl(propan-2-yl)amino]-1-oxobutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-N-[(3S)-6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)[C@H](CCC(F)(F)F)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)N(C)C(C)C)C(C)C)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C33H53F3N6O6/c1-12-15-37-27(45)24(43)20(13-14-33(34,35)36)38-26(44)23-21-19(32(21,9)10)16-42(23)29(47)25(31(6,7)8)40-30(48)39-22(17(2)3)28(46)41(11)18(4)5/h12,17-23,25H,1,13-16H2,2-11H3,(H,37,45)(H,38,44)(H2,39,40,48)/t19-,20-,21-,22-,23-,25+/m0/s1
• InChIKey: ZBPODDAGJYWXCV-SQHJXKMMSA-N
• XLogP: 2.77
• TPSA: 157.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• 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)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[methyl(propan-2-yl)amino]-1-oxobutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-N-[(3S)-6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[methyl(propan-2-yl)amino]-1-oxobutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-N-[(3S)-6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58845613) is (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[methyl(propan-2-yl)amino]-1-oxobutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-N-[(3S)-6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

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

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

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

The InChIKey is ZBPODDAGJYWXCV-SQHJXKMMSA-N. The full InChI is InChI=1S/C33H53F3N6O6/c1-12-15-37-27(45)24(43)20(13-14-33(34,35)36)38-26(44)23-21-19(32(21,9)10)16-42(23)29(47)25(31(6,7)8)40-30(48)39-22(17(2)3)28(46)41(11)18(4)5/h12,17-23,25H,1,13-16H2,2-11H3,(H,37,45)(H,38,44)(H2,39,40,48)/t19-,20-,21-,22-,23-,25+/m0/s1.

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

(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[methyl(propan-2-yl)amino]-1-oxobutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-N-[(3S)-6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 686.82 g/mol, XLogP of 2.77, 14 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)-3,3-dimethyl-2-[[(2S)-3-methyl-1-[methyl(propan-2-yl)amino]-1-oxobutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-N-[(3S)-6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58845613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).