bis(tert-butyl (3S)-3-[[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate);tert-butyl (3S)-4-hydroxy-3-(piperidine-4-carbonylamino)-5-(2,3,5,6-tetrafluorophenoxy)pentanoate;(3S)-3-[[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid;cyclopropanecarboxylic acid;sulfane

C96H128F16N8O25S4 — CID 158144395

IUPACbis(tert-butyl (3S)-3-[[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate);tert-butyl (3S)-4-hydroxy-3-(piperidine-4-carbonylamino)-5-(2,3,5,6-tetrafluorophenoxy)pentanoate;(3S)-3-[[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid;cyclopropanecarboxylic acid;sulfane
SMILESCC(C)(C)OC(=O)C[C@H](NC(=O)C1CCN(C(=O)C2CC2)CC1)C(O)COc1c(F)c(F)cc(F)c1F.CC(C)(C)OC(=O)C[C@H](NC(=O)C1CCN(C(=O)C2CC2)CC1)C(O)COc1c(F)c(F)cc(F)c1F.CC(C)(C)OC(=O)C[C@H](NC(=O)C1CCNCC1)C(O)COc1c(F)c(F)cc(F)c1F.O=C(O)C1CC1.O=C(O)C[C@H](NC(=O)C1CCN(C(=O)C2CC2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F.S.S.S.S
InChIInChI=1S/2C25H32F4N2O6.C21H22F4N2O6.C21H28F4N2O5.C4H6O2.4H2S/c2*1-25(2,3)37-19(33)11-17(18(32)12-36-22-20(28)15(26)10-16(27)21(22)29)30-23(34)13-6-8-31(9-7-13)24(35)14-4-5-14;22-12-7-13(23)18(25)19(17(12)24)33-9-15(28)14(8-16(29)30)26-20(31)10-3-5-27(6-4-10)21(32)11-1-2-11;1-21(2,3)32-16(29)9-14(27-20(30)11-4-6-26-7-5-11)15(28)10-31-19-17(24)12(22)8-13(23)18(19)25;5-4(6)3-1-2-3;;;;/h2*10,13-14,17-18,32H,4-9,11-12H2,1-3H3,(H,30,34);7,10-11,14H,1-6,8-9H2,(H,26,31)(H,29,30);8,11,14-15,26,28H,4-7,9-10H2,1-3H3,(H,27,30);3H,1-2H2,(H,5,6);4*1H2/t2*17-,18?;14-;14-,15?;;;;;/m0000...../s1
InChIKeyFUILODJSXMLHNQ-HMINGJIKSA-N
MW2226.35 g/mol
LogP10.63
Rot. Bonds36

About bis(tert-butyl (3S)-3-[[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate);tert-butyl (3S)-4-hydroxy-3-(piperidine-4-carbonylamino)-5-(2,3,5,6-tetrafluorophenoxy)pentanoate;(3S)-3-[[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid;cyclopropanecarboxylic acid;sulfane

bis(tert-butyl (3S)-3-[[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate);tert-butyl (3S)-4-hydroxy-3-(piperidine-4-carbonylamino)-5-(2,3,5,6-tetrafluorophenoxy)pentanoate;(3S)-3-[[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid;cyclopropanecarboxylic acid;sulfane (PubChem CID 158144395) has the molecular formula C96H128F16N8O25S4 and a molecular weight of 2226.35 g/mol. Its IUPAC name is bis(tert-butyl (3S)-3-[[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate);tert-butyl (3S)-4-hydroxy-3-(piperidine-4-carbonylamino)-5-(2,3,5,6-tetrafluorophenoxy)pentanoate;(3S)-3-[[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid;cyclopropanecarboxylic acid;sulfane.

Molecular Properties

Compound Namebis(tert-butyl (3S)-3-[[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate);tert-butyl (3S)-4-hydroxy-3-(piperidine-4-carbonylamino)-5-(2,3,5,6-tetrafluorophenoxy)pentanoate;(3S)-3-[[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid;cyclopropanecarboxylic acid;sulfane
PubChem CID158144395
Molecular FormulaC96H128F16N8O25S4
Molecular Weight2226.35 g/mol
Exact Mass2224.76
IUPAC Namebis(tert-butyl (3S)-3-[[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate);tert-butyl (3S)-4-hydroxy-3-(piperidine-4-carbonylamino)-5-(2,3,5,6-tetrafluorophenoxy)pentanoate;(3S)-3-[[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid;cyclopropanecarboxylic acid;sulfane
SMILESCC(C)(C)OC(=O)C[C@H](NC(=O)C1CCN(C(=O)C2CC2)CC1)C(O)COc1c(F)c(F)cc(F)c1F.CC(C)(C)OC(=O)C[C@H](NC(=O)C1CCN(C(=O)C2CC2)CC1)C(O)COc1c(F)c(F)cc(F)c1F.CC(C)(C)OC(=O)C[C@H](NC(=O)C1CCNCC1)C(O)COc1c(F)c(F)cc(F)c1F.O=C(O)C1CC1.O=C(O)C[C@H](NC(=O)C1CCN(C(=O)C2CC2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F.S.S.S.S
InChIInChI=1S/2C25H32F4N2O6.C21H22F4N2O6.C21H28F4N2O5.C4H6O2.4H2S/c2*1-25(2,3)37-19(33)11-17(18(32)12-36-22-20(28)15(26)10-16(27)21(22)29)30-23(34)13-6-8-31(9-7-13)24(35)14-4-5-14;22-12-7-13(23)18(25)19(17(12)24)33-9-15(28)14(8-16(29)30)26-20(31)10-3-5-27(6-4-10)21(32)11-1-2-11;1-21(2,3)32-16(29)9-14(27-20(30)11-4-6-26-7-5-11)15(28)10-31-19-17(24)12(22)8-13(23)18(19)25;5-4(6)3-1-2-3;;;;/h2*10,13-14,17-18,32H,4-9,11-12H2,1-3H3,(H,30,34);7,10-11,14H,1-6,8-9H2,(H,26,31)(H,29,30);8,11,14-15,26,28H,4-7,9-10H2,1-3H3,(H,27,30);3H,1-2H2,(H,5,6);4*1H2/t2*17-,18?;14-;14-,15?;;;;;/m0000...../s1
InChIKeyFUILODJSXMLHNQ-HMINGJIKSA-N
XLogP10.63
TPSA457.54 Ų
H-Bond Donors10
H-Bond Acceptors24
Rotatable Bonds36
Heavy Atoms149
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002226.35
LogP ≤ 510.63
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze bis(tert-butyl (3S)-3-[[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate);tert-butyl (3S)-4-hydroxy-3-(piperidine-4-carbonylamino)-5-(2,3,5,6-tetrafluorophenoxy)pentanoate;(3S)-3-[[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid;cyclopropanecarboxylic acid;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl (3S)-3-[[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate);tert-butyl (3S)-4-hydroxy-3-(piperidine-4-carbonylamino)-5-(2,3,5,6-tetrafluorophenoxy)pentanoate;(3S)-3-[[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid;cyclopropanecarboxylic acid;sulfane?
The IUPAC name of bis(tert-butyl (3S)-3-[[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate);tert-butyl (3S)-4-hydroxy-3-(piperidine-4-carbonylamino)-5-(2,3,5,6-tetrafluorophenoxy)pentanoate;(3S)-3-[[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid;cyclopropanecarboxylic acid;sulfane (CID 158144395) is bis(tert-butyl (3S)-3-[[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate);tert-butyl (3S)-4-hydroxy-3-(piperidine-4-carbonylamino)-5-(2,3,5,6-tetrafluorophenoxy)pentanoate;(3S)-3-[[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid;cyclopropanecarboxylic acid;sulfane.
What is the SMILES notation for bis(tert-butyl (3S)-3-[[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate);tert-butyl (3S)-4-hydroxy-3-(piperidine-4-carbonylamino)-5-(2,3,5,6-tetrafluorophenoxy)pentanoate;(3S)-3-[[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid;cyclopropanecarboxylic acid;sulfane?
The canonical SMILES for bis(tert-butyl (3S)-3-[[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate);tert-butyl (3S)-4-hydroxy-3-(piperidine-4-carbonylamino)-5-(2,3,5,6-tetrafluorophenoxy)pentanoate;(3S)-3-[[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid;cyclopropanecarboxylic acid;sulfane is CC(C)(C)OC(=O)C[C@H](NC(=O)C1CCN(C(=O)C2CC2)CC1)C(O)COc1c(F)c(F)cc(F)c1F.CC(C)(C)OC(=O)C[C@H](NC(=O)C1CCN(C(=O)C2CC2)CC1)C(O)COc1c(F)c(F)cc(F)c1F.CC(C)(C)OC(=O)C[C@H](NC(=O)C1CCNCC1)C(O)COc1c(F)c(F)cc(F)c1F.O=C(O)C1CC1.O=C(O)C[C@H](NC(=O)C1CCN(C(=O)C2CC2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F.S.S.S.S.
What is the InChIKey of bis(tert-butyl (3S)-3-[[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate);tert-butyl (3S)-4-hydroxy-3-(piperidine-4-carbonylamino)-5-(2,3,5,6-tetrafluorophenoxy)pentanoate;(3S)-3-[[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid;cyclopropanecarboxylic acid;sulfane?
The InChIKey is FUILODJSXMLHNQ-HMINGJIKSA-N. The full InChI is InChI=1S/2C25H32F4N2O6.C21H22F4N2O6.C21H28F4N2O5.C4H6O2.4H2S/c2*1-25(2,3)37-19(33)11-17(18(32)12-36-22-20(28)15(26)10-16(27)21(22)29)30-23(34)13-6-8-31(9-7-13)24(35)14-4-5-14;22-12-7-13(23)18(25)19(17(12)24)33-9-15(28)14(8-16(29)30)26-20(31)10-3-5-27(6-4-10)21(32)11-1-2-11;1-21(2,3)32-16(29)9-14(27-20(30)11-4-6-26-7-5-11)15(28)10-31-19-17(24)12(22)8-13(23)18(19)25;5-4(6)3-1-2-3;;;;/h2*10,13-14,17-18,32H,4-9,11-12H2,1-3H3,(H,30,34);7,10-11,14H,1-6,8-9H2,(H,26,31)(H,29,30);8,11,14-15,26,28H,4-7,9-10H2,1-3H3,(H,27,30);3H,1-2H2,(H,5,6);4*1H2/t2*17-,18?;14-;14-,15?;;;;;/m0000...../s1.
What are the key properties of bis(tert-butyl (3S)-3-[[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate);tert-butyl (3S)-4-hydroxy-3-(piperidine-4-carbonylamino)-5-(2,3,5,6-tetrafluorophenoxy)pentanoate;(3S)-3-[[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid;cyclopropanecarboxylic acid;sulfane?
bis(tert-butyl (3S)-3-[[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate);tert-butyl (3S)-4-hydroxy-3-(piperidine-4-carbonylamino)-5-(2,3,5,6-tetrafluorophenoxy)pentanoate;(3S)-3-[[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid;cyclopropanecarboxylic acid;sulfane has a molecular weight of 2226.35 g/mol, XLogP of 10.63, 36 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butyl (3S)-3-[[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate);tert-butyl (3S)-4-hydroxy-3-(piperidine-4-carbonylamino)-5-(2,3,5,6-tetrafluorophenoxy)pentanoate;(3S)-3-[[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid;cyclopropanecarboxylic acid;sulfane is sourced from PubChem (CID 158144395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).