1-[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]-3-[(2S)-1-[(1R,2S,5S)-2-[4,5-dioxo-3-(3,3,3-trifluoropropyl)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea

C34H50F3N3O6 — CID 159076358

IUPAC1-[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]-3-[(2S)-1-[(1R,2S,5S)-2-[4,5-dioxo-3-(3,3,3-trifluoropropyl)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea
SMILESC=CCCC(=O)C(=O)C(CCC(F)(F)F)CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)C1CC1)C(C)C)C(C)(C)C)C2(C)C
InChIInChI=1S/C34H50F3N3O6/c1-9-10-11-22(41)27(43)20(14-15-34(35,36)37)16-23(42)26-24-21(33(24,7)8)17-40(26)30(45)29(32(4,5)6)39-31(46)38-25(18(2)3)28(44)19-12-13-19/h9,18-21,24-26,29H,1,10-17H2,2-8H3,(H2,38,39,46)/t20?,21-,24-,25-,26+,29+/m0/s1
InChIKeyKAHLEHFWFBUDSD-MGWNXYGGSA-N
MW653.78 g/mol
LogP5.21
Rot. Bonds16

About 1-[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]-3-[(2S)-1-[(1R,2S,5S)-2-[4,5-dioxo-3-(3,3,3-trifluoropropyl)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea

1-[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]-3-[(2S)-1-[(1R,2S,5S)-2-[4,5-dioxo-3-(3,3,3-trifluoropropyl)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea (PubChem CID 159076358) has the molecular formula C34H50F3N3O6 and a molecular weight of 653.78 g/mol. Its IUPAC name is 1-[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]-3-[(2S)-1-[(1R,2S,5S)-2-[4,5-dioxo-3-(3,3,3-trifluoropropyl)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea.

Molecular Properties

Compound Name1-[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]-3-[(2S)-1-[(1R,2S,5S)-2-[4,5-dioxo-3-(3,3,3-trifluoropropyl)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea
PubChem CID159076358
Molecular FormulaC34H50F3N3O6
Molecular Weight653.78 g/mol
Exact Mass653.37
IUPAC Name1-[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]-3-[(2S)-1-[(1R,2S,5S)-2-[4,5-dioxo-3-(3,3,3-trifluoropropyl)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea
SMILESC=CCCC(=O)C(=O)C(CCC(F)(F)F)CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)C1CC1)C(C)C)C(C)(C)C)C2(C)C
InChIInChI=1S/C34H50F3N3O6/c1-9-10-11-22(41)27(43)20(14-15-34(35,36)37)16-23(42)26-24-21(33(24,7)8)17-40(26)30(45)29(32(4,5)6)39-31(46)38-25(18(2)3)28(44)19-12-13-19/h9,18-21,24-26,29H,1,10-17H2,2-8H3,(H2,38,39,46)/t20?,21-,24-,25-,26+,29+/m0/s1
InChIKeyKAHLEHFWFBUDSD-MGWNXYGGSA-N
XLogP5.21
TPSA129.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.78
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]-3-[(2S)-1-[(1R,2S,5S)-2-[4,5-dioxo-3-(3,3,3-trifluoropropyl)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea?
The IUPAC name of 1-[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]-3-[(2S)-1-[(1R,2S,5S)-2-[4,5-dioxo-3-(3,3,3-trifluoropropyl)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea (CID 159076358) is 1-[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]-3-[(2S)-1-[(1R,2S,5S)-2-[4,5-dioxo-3-(3,3,3-trifluoropropyl)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea.
What is the SMILES notation for 1-[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]-3-[(2S)-1-[(1R,2S,5S)-2-[4,5-dioxo-3-(3,3,3-trifluoropropyl)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea?
The canonical SMILES for 1-[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]-3-[(2S)-1-[(1R,2S,5S)-2-[4,5-dioxo-3-(3,3,3-trifluoropropyl)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea is C=CCCC(=O)C(=O)C(CCC(F)(F)F)CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)C1CC1)C(C)C)C(C)(C)C)C2(C)C.
What is the InChIKey of 1-[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]-3-[(2S)-1-[(1R,2S,5S)-2-[4,5-dioxo-3-(3,3,3-trifluoropropyl)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea?
The InChIKey is KAHLEHFWFBUDSD-MGWNXYGGSA-N. The full InChI is InChI=1S/C34H50F3N3O6/c1-9-10-11-22(41)27(43)20(14-15-34(35,36)37)16-23(42)26-24-21(33(24,7)8)17-40(26)30(45)29(32(4,5)6)39-31(46)38-25(18(2)3)28(44)19-12-13-19/h9,18-21,24-26,29H,1,10-17H2,2-8H3,(H2,38,39,46)/t20?,21-,24-,25-,26+,29+/m0/s1.
What are the key properties of 1-[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]-3-[(2S)-1-[(1R,2S,5S)-2-[4,5-dioxo-3-(3,3,3-trifluoropropyl)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea?
1-[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]-3-[(2S)-1-[(1R,2S,5S)-2-[4,5-dioxo-3-(3,3,3-trifluoropropyl)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea has a molecular weight of 653.78 g/mol, XLogP of 5.21, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]-3-[(2S)-1-[(1R,2S,5S)-2-[4,5-dioxo-3-(3,3,3-trifluoropropyl)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea is sourced from PubChem (CID 159076358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).