(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-N-[1,1,1-trifluoro-4,5-dioxo-5-(prop-2-enylamino)pentan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C33H48F3N5O6 — CID 89366123

About (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-N-[1,1,1-trifluoro-4,5-dioxo-5-(prop-2-enylamino)pentan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-N-[1,1,1-trifluoro-4,5-dioxo-5-(prop-2-enylamino)pentan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 89366123) has the molecular formula C33H48F3N5O6 and a molecular weight of 667.77 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-N-[1,1,1-trifluoro-4,5-dioxo-5-(prop-2-enylamino)pentan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-N-[1,1,1-trifluoro-4,5-dioxo-5-(prop-2-enylamino)pentan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 89366123
• Molecular Formula: C33H48F3N5O6
• Molecular Weight: 667.77 g/mol
• Exact Mass: 667.36
• IUPAC Name: (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-N-[1,1,1-trifluoro-4,5-dioxo-5-(prop-2-enylamino)pentan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CC(F)(F)F)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)C1CC1)C(C)C)C1CCCCC1)C2(C)C
• InChI: InChI=1S/C33H48F3N5O6/c1-6-14-37-29(45)27(43)21(15-33(34,35)36)38-28(44)25-22-20(32(22,4)5)16-41(25)30(46)24(18-10-8-7-9-11-18)40-31(47)39-23(17(2)3)26(42)19-12-13-19/h6,17-25H,1,7-16H2,2-5H3,(H,37,45)(H,38,44)(H2,39,40,47)/t20-,21?,22-,23-,24-,25-/m0/s1
• InChIKey: QKEBZWZHOXWWOU-LQKHYBOCSA-N
• XLogP: 3.03
• TPSA: 153.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.77
LogP ≤ 5	3.03
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-cyclohexyl-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-N-[1,1,1-trifluoro-4,5-dioxo-5-(prop-2-enylamino)pentan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-N-[1,1,1-trifluoro-4,5-dioxo-5-(prop-2-enylamino)pentan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 89366123) is (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-N-[1,1,1-trifluoro-4,5-dioxo-5-(prop-2-enylamino)pentan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-N-[1,1,1-trifluoro-4,5-dioxo-5-(prop-2-enylamino)pentan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-N-[1,1,1-trifluoro-4,5-dioxo-5-(prop-2-enylamino)pentan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)C(CC(F)(F)F)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)C1CC1)C(C)C)C1CCCCC1)C2(C)C.

What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-N-[1,1,1-trifluoro-4,5-dioxo-5-(prop-2-enylamino)pentan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is QKEBZWZHOXWWOU-LQKHYBOCSA-N. The full InChI is InChI=1S/C33H48F3N5O6/c1-6-14-37-29(45)27(43)21(15-33(34,35)36)38-28(44)25-22-20(32(22,4)5)16-41(25)30(46)24(18-10-8-7-9-11-18)40-31(47)39-23(17(2)3)26(42)19-12-13-19/h6,17-25H,1,7-16H2,2-5H3,(H,37,45)(H,38,44)(H2,39,40,47)/t20-,21?,22-,23-,24-,25-/m0/s1.

What are the key properties of (1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-N-[1,1,1-trifluoro-4,5-dioxo-5-(prop-2-enylamino)pentan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-N-[1,1,1-trifluoro-4,5-dioxo-5-(prop-2-enylamino)pentan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 667.77 g/mol, XLogP of 3.03, 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)-2-cyclohexyl-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-N-[1,1,1-trifluoro-4,5-dioxo-5-(prop-2-enylamino)pentan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 89366123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).