1-[(2S)-1-[(3S,3aS,6aR)-3-[(3S)-3-(2,2-difluoroethyl)-4,5-dioxonon-8-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-(tert-butylsulfonylmethyl)cyclohexyl]urea

C36H57F2N3O7S — CID 147187467

IUPAC1-[(2S)-1-[(3S,3aS,6aR)-3-[(3S)-3-(2,2-difluoroethyl)-4,5-dioxonon-8-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-(tert-butylsulfonylmethyl)cyclohexyl]urea
SMILESC=CCCC(=O)C(=O)[C@@H](CC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)CC(F)F
InChIInChI=1S/C36H57F2N3O7S/c1-8-9-16-26(42)30(44)24(20-28(37)38)19-27(43)29-25-15-13-14-23(25)21-41(29)32(45)31(34(2,3)4)39-33(46)40-36(17-11-10-12-18-36)22-49(47,48)35(5,6)7/h8,23-25,28-29,31H,1,9-22H2,2-7H3,(H2,39,40,46)/t23-,24-,25-,29-,31+/m0/s1
InChIKeyCATSCBBYBSUUSU-JSNUQBDMSA-N
MW713.93 g/mol
LogP5.58
Rot. Bonds15

About 1-[(2S)-1-[(3S,3aS,6aR)-3-[(3S)-3-(2,2-difluoroethyl)-4,5-dioxonon-8-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-(tert-butylsulfonylmethyl)cyclohexyl]urea

1-[(2S)-1-[(3S,3aS,6aR)-3-[(3S)-3-(2,2-difluoroethyl)-4,5-dioxonon-8-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-(tert-butylsulfonylmethyl)cyclohexyl]urea (PubChem CID 147187467) has the molecular formula C36H57F2N3O7S and a molecular weight of 713.93 g/mol. Its IUPAC name is 1-[(2S)-1-[(3S,3aS,6aR)-3-[(3S)-3-(2,2-difluoroethyl)-4,5-dioxonon-8-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-(tert-butylsulfonylmethyl)cyclohexyl]urea.

Molecular Properties

Compound Name1-[(2S)-1-[(3S,3aS,6aR)-3-[(3S)-3-(2,2-difluoroethyl)-4,5-dioxonon-8-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-(tert-butylsulfonylmethyl)cyclohexyl]urea
PubChem CID147187467
Molecular FormulaC36H57F2N3O7S
Molecular Weight713.93 g/mol
Exact Mass713.39
IUPAC Name1-[(2S)-1-[(3S,3aS,6aR)-3-[(3S)-3-(2,2-difluoroethyl)-4,5-dioxonon-8-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-(tert-butylsulfonylmethyl)cyclohexyl]urea
SMILESC=CCCC(=O)C(=O)[C@@H](CC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)CC(F)F
InChIInChI=1S/C36H57F2N3O7S/c1-8-9-16-26(42)30(44)24(20-28(37)38)19-27(43)29-25-15-13-14-23(25)21-41(29)32(45)31(34(2,3)4)39-33(46)40-36(17-11-10-12-18-36)22-49(47,48)35(5,6)7/h8,23-25,28-29,31H,1,9-22H2,2-7H3,(H2,39,40,46)/t23-,24-,25-,29-,31+/m0/s1
InChIKeyCATSCBBYBSUUSU-JSNUQBDMSA-N
XLogP5.58
TPSA146.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.93
LogP ≤ 55.58
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-[(2S)-1-[(3S,3aS,6aR)-3-[(3S)-3-(2,2-difluoroethyl)-4,5-dioxonon-8-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-(tert-butylsulfonylmethyl)cyclohexyl]urea?
The IUPAC name of 1-[(2S)-1-[(3S,3aS,6aR)-3-[(3S)-3-(2,2-difluoroethyl)-4,5-dioxonon-8-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-(tert-butylsulfonylmethyl)cyclohexyl]urea (CID 147187467) is 1-[(2S)-1-[(3S,3aS,6aR)-3-[(3S)-3-(2,2-difluoroethyl)-4,5-dioxonon-8-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-(tert-butylsulfonylmethyl)cyclohexyl]urea.
What is the SMILES notation for 1-[(2S)-1-[(3S,3aS,6aR)-3-[(3S)-3-(2,2-difluoroethyl)-4,5-dioxonon-8-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-(tert-butylsulfonylmethyl)cyclohexyl]urea?
The canonical SMILES for 1-[(2S)-1-[(3S,3aS,6aR)-3-[(3S)-3-(2,2-difluoroethyl)-4,5-dioxonon-8-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-(tert-butylsulfonylmethyl)cyclohexyl]urea is C=CCCC(=O)C(=O)[C@@H](CC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)CC(F)F.
What is the InChIKey of 1-[(2S)-1-[(3S,3aS,6aR)-3-[(3S)-3-(2,2-difluoroethyl)-4,5-dioxonon-8-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-(tert-butylsulfonylmethyl)cyclohexyl]urea?
The InChIKey is CATSCBBYBSUUSU-JSNUQBDMSA-N. The full InChI is InChI=1S/C36H57F2N3O7S/c1-8-9-16-26(42)30(44)24(20-28(37)38)19-27(43)29-25-15-13-14-23(25)21-41(29)32(45)31(34(2,3)4)39-33(46)40-36(17-11-10-12-18-36)22-49(47,48)35(5,6)7/h8,23-25,28-29,31H,1,9-22H2,2-7H3,(H2,39,40,46)/t23-,24-,25-,29-,31+/m0/s1.
What are the key properties of 1-[(2S)-1-[(3S,3aS,6aR)-3-[(3S)-3-(2,2-difluoroethyl)-4,5-dioxonon-8-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-(tert-butylsulfonylmethyl)cyclohexyl]urea?
1-[(2S)-1-[(3S,3aS,6aR)-3-[(3S)-3-(2,2-difluoroethyl)-4,5-dioxonon-8-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-(tert-butylsulfonylmethyl)cyclohexyl]urea has a molecular weight of 713.93 g/mol, XLogP of 5.58, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-[(3S,3aS,6aR)-3-[(3S)-3-(2,2-difluoroethyl)-4,5-dioxonon-8-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-(tert-butylsulfonylmethyl)cyclohexyl]urea is sourced from PubChem (CID 147187467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).