(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C33H52F3N5O6 — CID 11578375

About (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-6,6-dimethyl-N-[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)-2-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 11578375) has the molecular formula C33H52F3N5O6 and a molecular weight of 671.80 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-6,6-dimethyl-N-[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)-2-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 11578375
• Molecular Formula: C33H52F3N5O6
• Molecular Weight: 671.80 g/mol
• Exact Mass: 671.39
• IUPAC Name: (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-6,6-dimethyl-N-[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(CCC(F)(F)F)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](COC)C(C)(C)C)C1(C)CCCC1)C2(C)C
• InChI: InChI=1S/C33H52F3N5O6/c1-9-16-37-27(44)24(42)20(12-15-33(34,35)36)38-26(43)23-22-19(31(22,5)6)17-41(23)28(45)25(32(7)13-10-11-14-32)40-29(46)39-21(18-47-8)30(2,3)4/h9,19-23,25H,1,10-18H2,2-8H3,(H,37,44)(H,38,43)(H2,39,40,46)/t19-,20?,21+,22-,23-,25+/m0/s1
• InChIKey: FKJAOTWTKCRMPA-JBVMYTQMSA-N
• XLogP: 3.48
• TPSA: 145.94 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	671.80
LogP ≤ 5	3.48
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-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-6,6-dimethyl-N-[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)-2-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 11578375) is (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-6,6-dimethyl-N-[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)-2-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-6,6-dimethyl-N-[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)-2-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-6,6-dimethyl-N-[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(CCC(F)(F)F)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](COC)C(C)(C)C)C1(C)CCCC1)C2(C)C.

What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-6,6-dimethyl-N-[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 FKJAOTWTKCRMPA-JBVMYTQMSA-N. The full InChI is InChI=1S/C33H52F3N5O6/c1-9-16-37-27(44)24(42)20(12-15-33(34,35)36)38-26(43)23-22-19(31(22,5)6)17-41(23)28(45)25(32(7)13-10-11-14-32)40-29(46)39-21(18-47-8)30(2,3)4/h9,19-23,25H,1,10-18H2,2-8H3,(H,37,44)(H,38,43)(H2,39,40,46)/t19-,20?,21+,22-,23-,25+/m0/s1.

What are the key properties of (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-6,6-dimethyl-N-[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)-2-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-6,6-dimethyl-N-[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 671.80 g/mol, XLogP of 3.48, 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-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-6,6-dimethyl-N-[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 11578375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).