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)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]urea

C33H54F2N4O7S — CID 148926316

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)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-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(C)(=O)=O)C(C)(C)C)C(C)(C)C)CC(F)F
InChIInChI=1S/C33H54F2N4O7S/c1-10-11-15-23(40)28(42)21(17-26(34)35)16-24(41)27-22-14-12-13-20(22)18-39(27)30(43)29(33(5,6)7)37-31(44)36-25(32(2,3)4)19-38(8)47(9,45)46/h10,20-22,25-27,29H,1,11-19H2,2-9H3,(H2,36,37,44)/t20-,21-,22-,25+,27-,29+/m0/s1
InChIKeyPLBBGULRPWUPJV-QAGSXJRCSA-N
MW688.88 g/mol
LogP3.97
Rot. Bonds16

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)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-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)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]urea (PubChem CID 148926316) has the molecular formula C33H54F2N4O7S and a molecular weight of 688.88 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)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-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)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]urea
PubChem CID148926316
Molecular FormulaC33H54F2N4O7S
Molecular Weight688.88 g/mol
Exact Mass688.37
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)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-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(C)(=O)=O)C(C)(C)C)C(C)(C)C)CC(F)F
InChIInChI=1S/C33H54F2N4O7S/c1-10-11-15-23(40)28(42)21(17-26(34)35)16-24(41)27-22-14-12-13-20(22)18-39(27)30(43)29(33(5,6)7)37-31(44)36-25(32(2,3)4)19-38(8)47(9,45)46/h10,20-22,25-27,29H,1,11-19H2,2-9H3,(H2,36,37,44)/t20-,21-,22-,25+,27-,29+/m0/s1
InChIKeyPLBBGULRPWUPJV-QAGSXJRCSA-N
XLogP3.97
TPSA150.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.88
LogP ≤ 53.97
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)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-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)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]urea (CID 148926316) 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)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-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)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-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)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-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(C)(=O)=O)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)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]urea?
The InChIKey is PLBBGULRPWUPJV-QAGSXJRCSA-N. The full InChI is InChI=1S/C33H54F2N4O7S/c1-10-11-15-23(40)28(42)21(17-26(34)35)16-24(41)27-22-14-12-13-20(22)18-39(27)30(43)29(33(5,6)7)37-31(44)36-25(32(2,3)4)19-38(8)47(9,45)46/h10,20-22,25-27,29H,1,11-19H2,2-9H3,(H2,36,37,44)/t20-,21-,22-,25+,27-,29+/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)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-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)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]urea has a molecular weight of 688.88 g/mol, XLogP of 3.97, 16 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)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]urea is sourced from PubChem (CID 148926316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).