1-[(1S)-1-cyclohexyl-2-[(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]-2-oxoethyl]-3-[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]urea

C37H57F3N4O7S — CID 158279869

IUPAC1-[(1S)-1-cyclohexyl-2-[(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]-2-oxoethyl]-3-[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-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](CN1CCCS1(=O)=O)C(C)(C)C)C1CCCCC1)C2(C)C
InChIInChI=1S/C37H57F3N4O7S/c1-7-8-15-26(45)32(47)24(16-17-37(38,39)40)20-27(46)31-29-25(36(29,5)6)21-44(31)33(48)30(23-13-10-9-11-14-23)42-34(49)41-28(35(2,3)4)22-43-18-12-19-52(43,50)51/h7,23-25,28-31H,1,8-22H2,2-6H3,(H2,41,42,49)/t24?,25-,28+,29-,30-,31+/m0/s1
InChIKeyGKBSDZQOVPQTSW-HSYULQTFSA-N
MW758.94 g/mol
LogP5.19
Rot. Bonds16

About 1-[(1S)-1-cyclohexyl-2-[(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]-2-oxoethyl]-3-[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]urea

1-[(1S)-1-cyclohexyl-2-[(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]-2-oxoethyl]-3-[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]urea (PubChem CID 158279869) has the molecular formula C37H57F3N4O7S and a molecular weight of 758.94 g/mol. Its IUPAC name is 1-[(1S)-1-cyclohexyl-2-[(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]-2-oxoethyl]-3-[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]urea.

Molecular Properties

Compound Name1-[(1S)-1-cyclohexyl-2-[(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]-2-oxoethyl]-3-[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]urea
PubChem CID158279869
Molecular FormulaC37H57F3N4O7S
Molecular Weight758.94 g/mol
Exact Mass758.39
IUPAC Name1-[(1S)-1-cyclohexyl-2-[(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]-2-oxoethyl]-3-[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-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](CN1CCCS1(=O)=O)C(C)(C)C)C1CCCCC1)C2(C)C
InChIInChI=1S/C37H57F3N4O7S/c1-7-8-15-26(45)32(47)24(16-17-37(38,39)40)20-27(46)31-29-25(36(29,5)6)21-44(31)33(48)30(23-13-10-9-11-14-23)42-34(49)41-28(35(2,3)4)22-43-18-12-19-52(43,50)51/h7,23-25,28-31H,1,8-22H2,2-6H3,(H2,41,42,49)/t24?,25-,28+,29-,30-,31+/m0/s1
InChIKeyGKBSDZQOVPQTSW-HSYULQTFSA-N
XLogP5.19
TPSA150.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.94
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(1S)-1-cyclohexyl-2-[(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]-2-oxoethyl]-3-[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]urea?
The IUPAC name of 1-[(1S)-1-cyclohexyl-2-[(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]-2-oxoethyl]-3-[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]urea (CID 158279869) is 1-[(1S)-1-cyclohexyl-2-[(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]-2-oxoethyl]-3-[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]urea.
What is the SMILES notation for 1-[(1S)-1-cyclohexyl-2-[(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]-2-oxoethyl]-3-[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]urea?
The canonical SMILES for 1-[(1S)-1-cyclohexyl-2-[(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]-2-oxoethyl]-3-[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-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](CN1CCCS1(=O)=O)C(C)(C)C)C1CCCCC1)C2(C)C.
What is the InChIKey of 1-[(1S)-1-cyclohexyl-2-[(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]-2-oxoethyl]-3-[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]urea?
The InChIKey is GKBSDZQOVPQTSW-HSYULQTFSA-N. The full InChI is InChI=1S/C37H57F3N4O7S/c1-7-8-15-26(45)32(47)24(16-17-37(38,39)40)20-27(46)31-29-25(36(29,5)6)21-44(31)33(48)30(23-13-10-9-11-14-23)42-34(49)41-28(35(2,3)4)22-43-18-12-19-52(43,50)51/h7,23-25,28-31H,1,8-22H2,2-6H3,(H2,41,42,49)/t24?,25-,28+,29-,30-,31+/m0/s1.
What are the key properties of 1-[(1S)-1-cyclohexyl-2-[(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]-2-oxoethyl]-3-[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]urea?
1-[(1S)-1-cyclohexyl-2-[(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]-2-oxoethyl]-3-[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]urea has a molecular weight of 758.94 g/mol, XLogP of 5.19, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-cyclohexyl-2-[(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]-2-oxoethyl]-3-[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]urea is sourced from PubChem (CID 158279869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).