(1S,2S,5R)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-3,3-dimethyl-2-[[2-[methyl(prop-2-enyl)amino]-2-oxoethyl]carbamoylamino]butanoyl]-3-azabicyclo[3.2.0]hept-6-ene-2-carboxamide

C26H37F3N6O6 — CID 143351249

About (1S,2S,5R)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-3,3-dimethyl-2-[[2-[methyl(prop-2-enyl)amino]-2-oxoethyl]carbamoylamino]butanoyl]-3-azabicyclo[3.2.0]hept-6-ene-2-carboxamide

(1S,2S,5R)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-3,3-dimethyl-2-[[2-[methyl(prop-2-enyl)amino]-2-oxoethyl]carbamoylamino]butanoyl]-3-azabicyclo[3.2.0]hept-6-ene-2-carboxamide (PubChem CID 143351249) has the molecular formula C26H37F3N6O6 and a molecular weight of 586.61 g/mol. Its IUPAC name is (1S,2S,5R)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-3,3-dimethyl-2-[[2-[methyl(prop-2-enyl)amino]-2-oxoethyl]carbamoylamino]butanoyl]-3-azabicyclo[3.2.0]hept-6-ene-2-carboxamide.

Molecular Properties

• Compound Name: (1S,2S,5R)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-3,3-dimethyl-2-[[2-[methyl(prop-2-enyl)amino]-2-oxoethyl]carbamoylamino]butanoyl]-3-azabicyclo[3.2.0]hept-6-ene-2-carboxamide
• PubChem CID: 143351249
• Molecular Formula: C26H37F3N6O6
• Molecular Weight: 586.61 g/mol
• Exact Mass: 586.27
• IUPAC Name: (1S,2S,5R)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-3,3-dimethyl-2-[[2-[methyl(prop-2-enyl)amino]-2-oxoethyl]carbamoylamino]butanoyl]-3-azabicyclo[3.2.0]hept-6-ene-2-carboxamide
• SMILES: C=CCN(C)C(=O)CNC(=O)N[C@H](C(=O)N1C[C@@H]2C=C[C@@H]2[C@H]1C(=O)NC(CCC(F)(F)F)C(=O)C(N)=O)C(C)(C)C
• InChI: InChI=1S/C26H37F3N6O6/c1-6-11-34(5)17(36)12-31-24(41)33-20(25(2,3)4)23(40)35-13-14-7-8-15(14)18(35)22(39)32-16(19(37)21(30)38)9-10-26(27,28)29/h6-8,14-16,18,20H,1,9-13H2,2-5H3,(H2,30,38)(H,32,39)(H2,31,33,41)/t14-,15-,16?,18-,20+/m0/s1
• InChIKey: VQICVQBCCMRVAI-LEDRPLHFSA-N
• XLogP: 0.24
• TPSA: 171.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.61
LogP ≤ 5	0.24
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 (1S,2S,5R)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-3,3-dimethyl-2-[[2-[methyl(prop-2-enyl)amino]-2-oxoethyl]carbamoylamino]butanoyl]-3-azabicyclo[3.2.0]hept-6-ene-2-carboxamide?

The IUPAC name of (1S,2S,5R)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-3,3-dimethyl-2-[[2-[methyl(prop-2-enyl)amino]-2-oxoethyl]carbamoylamino]butanoyl]-3-azabicyclo[3.2.0]hept-6-ene-2-carboxamide (CID 143351249) is (1S,2S,5R)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-3,3-dimethyl-2-[[2-[methyl(prop-2-enyl)amino]-2-oxoethyl]carbamoylamino]butanoyl]-3-azabicyclo[3.2.0]hept-6-ene-2-carboxamide.

What is the SMILES notation for (1S,2S,5R)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-3,3-dimethyl-2-[[2-[methyl(prop-2-enyl)amino]-2-oxoethyl]carbamoylamino]butanoyl]-3-azabicyclo[3.2.0]hept-6-ene-2-carboxamide?

The canonical SMILES for (1S,2S,5R)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-3,3-dimethyl-2-[[2-[methyl(prop-2-enyl)amino]-2-oxoethyl]carbamoylamino]butanoyl]-3-azabicyclo[3.2.0]hept-6-ene-2-carboxamide is C=CCN(C)C(=O)CNC(=O)N[C@H](C(=O)N1C[C@@H]2C=C[C@@H]2[C@H]1C(=O)NC(CCC(F)(F)F)C(=O)C(N)=O)C(C)(C)C.

What is the InChIKey of (1S,2S,5R)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-3,3-dimethyl-2-[[2-[methyl(prop-2-enyl)amino]-2-oxoethyl]carbamoylamino]butanoyl]-3-azabicyclo[3.2.0]hept-6-ene-2-carboxamide?

The InChIKey is VQICVQBCCMRVAI-LEDRPLHFSA-N. The full InChI is InChI=1S/C26H37F3N6O6/c1-6-11-34(5)17(36)12-31-24(41)33-20(25(2,3)4)23(40)35-13-14-7-8-15(14)18(35)22(39)32-16(19(37)21(30)38)9-10-26(27,28)29/h6-8,14-16,18,20H,1,9-13H2,2-5H3,(H2,30,38)(H,32,39)(H2,31,33,41)/t14-,15-,16?,18-,20+/m0/s1.

What are the key properties of (1S,2S,5R)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-3,3-dimethyl-2-[[2-[methyl(prop-2-enyl)amino]-2-oxoethyl]carbamoylamino]butanoyl]-3-azabicyclo[3.2.0]hept-6-ene-2-carboxamide?

(1S,2S,5R)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-3,3-dimethyl-2-[[2-[methyl(prop-2-enyl)amino]-2-oxoethyl]carbamoylamino]butanoyl]-3-azabicyclo[3.2.0]hept-6-ene-2-carboxamide has a molecular weight of 586.61 g/mol, XLogP of 0.24, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5R)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-3,3-dimethyl-2-[[2-[methyl(prop-2-enyl)amino]-2-oxoethyl]carbamoylamino]butanoyl]-3-azabicyclo[3.2.0]hept-6-ene-2-carboxamide is sourced from PubChem (CID 143351249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).