1-tert-butyl-3-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[4,5-dioxo-3-(2,2,2-trifluoroethyl)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]urea

C31H46F3N3O5 — CID 58262670

IUPAC1-tert-butyl-3-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[4,5-dioxo-3-(2,2,2-trifluoroethyl)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]urea
SMILESC=CCCC(=O)C(=O)C(CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C1CCCCC1)C2(C)C)CC(F)(F)F
InChIInChI=1S/C31H46F3N3O5/c1-7-8-14-21(38)26(40)19(16-31(32,33)34)15-22(39)25-23-20(30(23,5)6)17-37(25)27(41)24(18-12-10-9-11-13-18)35-28(42)36-29(2,3)4/h7,18-20,23-25H,1,8-17H2,2-6H3,(H2,35,36,42)/t19?,20-,23-,24-,25+/m0/s1
InChIKeyJMVPAOWECJQVLP-NCNTWFCFSA-N
MW597.72 g/mol
LogP5.15
Rot. Bonds12

About 1-tert-butyl-3-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[4,5-dioxo-3-(2,2,2-trifluoroethyl)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]urea

1-tert-butyl-3-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[4,5-dioxo-3-(2,2,2-trifluoroethyl)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]urea (PubChem CID 58262670) has the molecular formula C31H46F3N3O5 and a molecular weight of 597.72 g/mol. Its IUPAC name is 1-tert-butyl-3-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[4,5-dioxo-3-(2,2,2-trifluoroethyl)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[4,5-dioxo-3-(2,2,2-trifluoroethyl)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]urea
PubChem CID58262670
Molecular FormulaC31H46F3N3O5
Molecular Weight597.72 g/mol
Exact Mass597.34
IUPAC Name1-tert-butyl-3-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[4,5-dioxo-3-(2,2,2-trifluoroethyl)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]urea
SMILESC=CCCC(=O)C(=O)C(CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C1CCCCC1)C2(C)C)CC(F)(F)F
InChIInChI=1S/C31H46F3N3O5/c1-7-8-14-21(38)26(40)19(16-31(32,33)34)15-22(39)25-23-20(30(23,5)6)17-37(25)27(41)24(18-12-10-9-11-13-18)35-28(42)36-29(2,3)4/h7,18-20,23-25H,1,8-17H2,2-6H3,(H2,35,36,42)/t19?,20-,23-,24-,25+/m0/s1
InChIKeyJMVPAOWECJQVLP-NCNTWFCFSA-N
XLogP5.15
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.72
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[4,5-dioxo-3-(2,2,2-trifluoroethyl)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]urea?
The IUPAC name of 1-tert-butyl-3-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[4,5-dioxo-3-(2,2,2-trifluoroethyl)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]urea (CID 58262670) is 1-tert-butyl-3-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[4,5-dioxo-3-(2,2,2-trifluoroethyl)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[4,5-dioxo-3-(2,2,2-trifluoroethyl)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]urea?
The canonical SMILES for 1-tert-butyl-3-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[4,5-dioxo-3-(2,2,2-trifluoroethyl)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]urea is C=CCCC(=O)C(=O)C(CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C1CCCCC1)C2(C)C)CC(F)(F)F.
What is the InChIKey of 1-tert-butyl-3-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[4,5-dioxo-3-(2,2,2-trifluoroethyl)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]urea?
The InChIKey is JMVPAOWECJQVLP-NCNTWFCFSA-N. The full InChI is InChI=1S/C31H46F3N3O5/c1-7-8-14-21(38)26(40)19(16-31(32,33)34)15-22(39)25-23-20(30(23,5)6)17-37(25)27(41)24(18-12-10-9-11-13-18)35-28(42)36-29(2,3)4/h7,18-20,23-25H,1,8-17H2,2-6H3,(H2,35,36,42)/t19?,20-,23-,24-,25+/m0/s1.
What are the key properties of 1-tert-butyl-3-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[4,5-dioxo-3-(2,2,2-trifluoroethyl)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]urea?
1-tert-butyl-3-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[4,5-dioxo-3-(2,2,2-trifluoroethyl)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]urea has a molecular weight of 597.72 g/mol, XLogP of 5.15, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[4,5-dioxo-3-(2,2,2-trifluoroethyl)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]urea is sourced from PubChem (CID 58262670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).