(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-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

C29H44F3N5O5 — CID 11758272

About (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-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-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-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 11758272) has the molecular formula C29H44F3N5O5 and a molecular weight of 599.70 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-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-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-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: 11758272
• Molecular Formula: C29H44F3N5O5
• Molecular Weight: 599.70 g/mol
• Exact Mass: 599.33
• IUPAC Name: (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-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)NC(C)(C)C)C1CCCCC1)C2(C)C
• InChI: InChI=1S/C29H44F3N5O5/c1-7-13-33-24(40)22(38)18(14-29(30,31)32)34-23(39)21-19-17(28(19,5)6)15-37(21)25(41)20(16-11-9-8-10-12-16)35-26(42)36-27(2,3)4/h7,16-21H,1,8-15H2,2-6H3,(H,33,40)(H,34,39)(H2,35,36,42)/t17-,18?,19-,20-,21-/m0/s1
• InChIKey: IWMCNMWUEKWJPR-LIELFMAKSA-N
• XLogP: 2.82
• TPSA: 136.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.70
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-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-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-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 11758272) is (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-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-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-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-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-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)NC(C)(C)C)C1CCCCC1)C2(C)C.

What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-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 IWMCNMWUEKWJPR-LIELFMAKSA-N. The full InChI is InChI=1S/C29H44F3N5O5/c1-7-13-33-24(40)22(38)18(14-29(30,31)32)34-23(39)21-19-17(28(19,5)6)15-37(21)25(41)20(16-11-9-8-10-12-16)35-26(42)36-27(2,3)4/h7,16-21H,1,8-15H2,2-6H3,(H,33,40)(H,34,39)(H2,35,36,42)/t17-,18?,19-,20-,21-/m0/s1.

What are the key properties of (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-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-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-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 599.70 g/mol, XLogP of 2.82, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-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 11758272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).