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-[(2S)-1-[ethylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]urea

C34H56F2N4O7S — CID 157411336

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-[(2S)-1-[ethylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]urea
SMILESC=CCCC(=O)C(=O)[C@@H](CC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(=O)(=O)CC)C(C)(C)C)C(C)(C)C)CC(F)F
InChIInChI=1S/C34H56F2N4O7S/c1-10-12-16-24(41)29(43)22(18-27(35)36)17-25(42)28-23-15-13-14-21(23)19-40(28)31(44)30(34(6,7)8)38-32(45)37-26(33(3,4)5)20-39(9)48(46,47)11-2/h10,21-23,26-28,30H,1,11-20H2,2-9H3,(H2,37,38,45)/t21-,22-,23-,26+,28-,30+/m0/s1
InChIKeyBOIADKMUGYIPAI-MVDJBZAXSA-N
MW702.91 g/mol
LogP4.36
Rot. Bonds17

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-[(2S)-1-[ethylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]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-[(2S)-1-[ethylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]urea (PubChem CID 157411336) has the molecular formula C34H56F2N4O7S and a molecular weight of 702.91 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-[(2S)-1-[ethylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]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-[(2S)-1-[ethylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]urea
PubChem CID157411336
Molecular FormulaC34H56F2N4O7S
Molecular Weight702.91 g/mol
Exact Mass702.38
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-[(2S)-1-[ethylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]urea
SMILESC=CCCC(=O)C(=O)[C@@H](CC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(=O)(=O)CC)C(C)(C)C)C(C)(C)C)CC(F)F
InChIInChI=1S/C34H56F2N4O7S/c1-10-12-16-24(41)29(43)22(18-27(35)36)17-25(42)28-23-15-13-14-21(23)19-40(28)31(44)30(34(6,7)8)38-32(45)37-26(33(3,4)5)20-39(9)48(46,47)11-2/h10,21-23,26-28,30H,1,11-20H2,2-9H3,(H2,37,38,45)/t21-,22-,23-,26+,28-,30+/m0/s1
InChIKeyBOIADKMUGYIPAI-MVDJBZAXSA-N
XLogP4.36
TPSA150.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.91
LogP ≤ 54.36
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-[(2S)-1-[ethylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]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-[(2S)-1-[ethylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]urea (CID 157411336) 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-[(2S)-1-[ethylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]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-[(2S)-1-[ethylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]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-[(2S)-1-[ethylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]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)N[C@H](CN(C)S(=O)(=O)CC)C(C)(C)C)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-[(2S)-1-[ethylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]urea?
The InChIKey is BOIADKMUGYIPAI-MVDJBZAXSA-N. The full InChI is InChI=1S/C34H56F2N4O7S/c1-10-12-16-24(41)29(43)22(18-27(35)36)17-25(42)28-23-15-13-14-21(23)19-40(28)31(44)30(34(6,7)8)38-32(45)37-26(33(3,4)5)20-39(9)48(46,47)11-2/h10,21-23,26-28,30H,1,11-20H2,2-9H3,(H2,37,38,45)/t21-,22-,23-,26+,28-,30+/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-[(2S)-1-[ethylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]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-[(2S)-1-[ethylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]urea has a molecular weight of 702.91 g/mol, XLogP of 4.36, 17 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-[(2S)-1-[ethylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]urea is sourced from PubChem (CID 157411336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).