[(1S)-1-(5-fluoro-3-pyridinyl)ethyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate;[(1S)-1-(5-fluoro-3-pyridinyl)propyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamate;(1-pyridin-3-ylcyclopentyl) N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamate;[(3R)-3-pyridin-3-ylpyrrolidin-3-yl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate

C100H103F2N13O12S4 — CID 158615160

IUPAC[(1S)-1-(5-fluoro-3-pyridinyl)ethyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate;[(1S)-1-(5-fluoro-3-pyridinyl)propyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamate;(1-pyridin-3-ylcyclopentyl) N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamate;[(3R)-3-pyridin-3-ylpyrrolidin-3-yl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate
SMILESCC[C@H](NC(=O)O[C@@H](C)c1cncc(F)c1)c1ccc(C(=O)Nc2ccccc2S)cc1.CC[C@H](NC(=O)O[C@@]1(c2cccnc2)CCNC1)c1ccc(C(=O)Nc2ccccc2S)cc1.CC[C@H](OC(=O)N[C@@H](C)c1ccc(C(=O)Nc2ccccc2S)cc1)c1cncc(F)c1.C[C@H](NC(=O)OC1(c2cccnc2)CCCC1)c1ccc(C(=O)Nc2ccccc2S)cc1
InChIInChI=1S/C26H28N4O3S.C26H27N3O3S.2C24H24FN3O3S/c1-2-21(30-25(32)33-26(13-15-28-17-26)20-6-5-14-27-16-20)18-9-11-19(12-10-18)24(31)29-22-7-3-4-8-23(22)34;1-18(28-25(31)32-26(14-4-5-15-26)21-7-6-16-27-17-21)19-10-12-20(13-11-19)24(30)29-22-8-2-3-9-23(22)33;1-3-20(28-24(30)31-15(2)18-12-19(25)14-26-13-18)16-8-10-17(11-9-16)23(29)27-21-6-4-5-7-22(21)32;1-3-21(18-12-19(25)14-26-13-18)31-24(30)27-15(2)16-8-10-17(11-9-16)23(29)28-20-6-4-5-7-22(20)32/h3-12,14,16,21,28,34H,2,13,15,17H2,1H3,(H,29,31)(H,30,32);2-3,6-13,16-18,33H,4-5,14-15H2,1H3,(H,28,31)(H,29,30);4-15,20,32H,3H2,1-2H3,(H,27,29)(H,28,30);4-15,21,32H,3H2,1-2H3,(H,27,30)(H,28,29)/t21-,26-;18-;15-,20-;15-,21-/m0000/s1
InChIKeyHXHLEMKHTTXMNA-WWKWZEOGSA-N
MW1845.27 g/mol
LogP21.97
Rot. Bonds27

About [(1S)-1-(5-fluoro-3-pyridinyl)ethyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate;[(1S)-1-(5-fluoro-3-pyridinyl)propyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamate;(1-pyridin-3-ylcyclopentyl) N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamate;[(3R)-3-pyridin-3-ylpyrrolidin-3-yl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate

[(1S)-1-(5-fluoro-3-pyridinyl)ethyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate;[(1S)-1-(5-fluoro-3-pyridinyl)propyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamate;(1-pyridin-3-ylcyclopentyl) N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamate;[(3R)-3-pyridin-3-ylpyrrolidin-3-yl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate (PubChem CID 158615160) has the molecular formula C100H103F2N13O12S4 and a molecular weight of 1845.27 g/mol. Its IUPAC name is [(1S)-1-(5-fluoro-3-pyridinyl)ethyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate;[(1S)-1-(5-fluoro-3-pyridinyl)propyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamate;(1-pyridin-3-ylcyclopentyl) N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamate;[(3R)-3-pyridin-3-ylpyrrolidin-3-yl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate.

Molecular Properties

Compound Name[(1S)-1-(5-fluoro-3-pyridinyl)ethyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate;[(1S)-1-(5-fluoro-3-pyridinyl)propyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamate;(1-pyridin-3-ylcyclopentyl) N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamate;[(3R)-3-pyridin-3-ylpyrrolidin-3-yl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate
PubChem CID158615160
Molecular FormulaC100H103F2N13O12S4
Molecular Weight1845.27 g/mol
Exact Mass1843.67
IUPAC Name[(1S)-1-(5-fluoro-3-pyridinyl)ethyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate;[(1S)-1-(5-fluoro-3-pyridinyl)propyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamate;(1-pyridin-3-ylcyclopentyl) N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamate;[(3R)-3-pyridin-3-ylpyrrolidin-3-yl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate
SMILESCC[C@H](NC(=O)O[C@@H](C)c1cncc(F)c1)c1ccc(C(=O)Nc2ccccc2S)cc1.CC[C@H](NC(=O)O[C@@]1(c2cccnc2)CCNC1)c1ccc(C(=O)Nc2ccccc2S)cc1.CC[C@H](OC(=O)N[C@@H](C)c1ccc(C(=O)Nc2ccccc2S)cc1)c1cncc(F)c1.C[C@H](NC(=O)OC1(c2cccnc2)CCCC1)c1ccc(C(=O)Nc2ccccc2S)cc1
InChIInChI=1S/C26H28N4O3S.C26H27N3O3S.2C24H24FN3O3S/c1-2-21(30-25(32)33-26(13-15-28-17-26)20-6-5-14-27-16-20)18-9-11-19(12-10-18)24(31)29-22-7-3-4-8-23(22)34;1-18(28-25(31)32-26(14-4-5-15-26)21-7-6-16-27-17-21)19-10-12-20(13-11-19)24(30)29-22-8-2-3-9-23(22)33;1-3-20(28-24(30)31-15(2)18-12-19(25)14-26-13-18)16-8-10-17(11-9-16)23(29)27-21-6-4-5-7-22(21)32;1-3-21(18-12-19(25)14-26-13-18)31-24(30)27-15(2)16-8-10-17(11-9-16)23(29)28-20-6-4-5-7-22(20)32/h3-12,14,16,21,28,34H,2,13,15,17H2,1H3,(H,29,31)(H,30,32);2-3,6-13,16-18,33H,4-5,14-15H2,1H3,(H,28,31)(H,29,30);4-15,20,32H,3H2,1-2H3,(H,27,29)(H,28,30);4-15,21,32H,3H2,1-2H3,(H,27,30)(H,28,29)/t21-,26-;18-;15-,20-;15-,21-/m0000/s1
InChIKeyHXHLEMKHTTXMNA-WWKWZEOGSA-N
XLogP21.97
TPSA333.31 Ų
H-Bond Donors13
H-Bond Acceptors21
Rotatable Bonds27
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001845.27
LogP ≤ 521.97
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [(1S)-1-(5-fluoro-3-pyridinyl)ethyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate;[(1S)-1-(5-fluoro-3-pyridinyl)propyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamate;(1-pyridin-3-ylcyclopentyl) N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamate;[(3R)-3-pyridin-3-ylpyrrolidin-3-yl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate with MolForge

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Related Compounds

[(3R)-3-pyridin-3-ylpyrrolidin-3-yl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate
CID 59544694
(4-chloro-3-pyridinyl)methyl N-[(S)-phenyl-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl]carbamate;[(S)-(5-chloro-3-pyridinyl)-phenylmethyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate;(1-pyridin-3-ylcyclopentyl) N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamate;pyridin-3-ylmethyl N-[(3S)-3-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]pyrrolidin-3-yl]carbamate;[(1S)-1-pyridin-3-ylpropyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamate;4-[[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamoyloxymethyl]benzoic acid
CID 157101112
[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-(1-pyridin-3-ylcyclopentyl)carbamate;[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl] N-[(3R)-3-pyridin-3-ylpyrrolidin-3-yl]carbamate
CID 157388046
[(S)-phenyl-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl] N-[(4-chloro-3-pyridinyl)methyl]carbamate;[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-[(1S)-1-(5-fluoro-3-pyridinyl)propyl]carbamate;[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-(1-pyridin-3-ylcyclopentyl)carbamate;[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-[(1S)-1-pyridin-3-ylpropyl]carbamate;[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-[(3R)-3-pyridin-3-ylpyrrolidin-3-yl]carbamate;[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl] N-[(S)-(5-chloro-3-pyridinyl)-phenylmethyl]carbamate;[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl] N-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]carbamate
CID 158662805

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(5-fluoro-3-pyridinyl)ethyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate;[(1S)-1-(5-fluoro-3-pyridinyl)propyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamate;(1-pyridin-3-ylcyclopentyl) N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamate;[(3R)-3-pyridin-3-ylpyrrolidin-3-yl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate?
The IUPAC name of [(1S)-1-(5-fluoro-3-pyridinyl)ethyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate;[(1S)-1-(5-fluoro-3-pyridinyl)propyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamate;(1-pyridin-3-ylcyclopentyl) N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamate;[(3R)-3-pyridin-3-ylpyrrolidin-3-yl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate (CID 158615160) is [(1S)-1-(5-fluoro-3-pyridinyl)ethyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate;[(1S)-1-(5-fluoro-3-pyridinyl)propyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamate;(1-pyridin-3-ylcyclopentyl) N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamate;[(3R)-3-pyridin-3-ylpyrrolidin-3-yl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate.
What is the SMILES notation for [(1S)-1-(5-fluoro-3-pyridinyl)ethyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate;[(1S)-1-(5-fluoro-3-pyridinyl)propyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamate;(1-pyridin-3-ylcyclopentyl) N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamate;[(3R)-3-pyridin-3-ylpyrrolidin-3-yl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate?
The canonical SMILES for [(1S)-1-(5-fluoro-3-pyridinyl)ethyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate;[(1S)-1-(5-fluoro-3-pyridinyl)propyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamate;(1-pyridin-3-ylcyclopentyl) N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamate;[(3R)-3-pyridin-3-ylpyrrolidin-3-yl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate is CC[C@H](NC(=O)O[C@@H](C)c1cncc(F)c1)c1ccc(C(=O)Nc2ccccc2S)cc1.CC[C@H](NC(=O)O[C@@]1(c2cccnc2)CCNC1)c1ccc(C(=O)Nc2ccccc2S)cc1.CC[C@H](OC(=O)N[C@@H](C)c1ccc(C(=O)Nc2ccccc2S)cc1)c1cncc(F)c1.C[C@H](NC(=O)OC1(c2cccnc2)CCCC1)c1ccc(C(=O)Nc2ccccc2S)cc1.
What is the InChIKey of [(1S)-1-(5-fluoro-3-pyridinyl)ethyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate;[(1S)-1-(5-fluoro-3-pyridinyl)propyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamate;(1-pyridin-3-ylcyclopentyl) N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamate;[(3R)-3-pyridin-3-ylpyrrolidin-3-yl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate?
The InChIKey is HXHLEMKHTTXMNA-WWKWZEOGSA-N. The full InChI is InChI=1S/C26H28N4O3S.C26H27N3O3S.2C24H24FN3O3S/c1-2-21(30-25(32)33-26(13-15-28-17-26)20-6-5-14-27-16-20)18-9-11-19(12-10-18)24(31)29-22-7-3-4-8-23(22)34;1-18(28-25(31)32-26(14-4-5-15-26)21-7-6-16-27-17-21)19-10-12-20(13-11-19)24(30)29-22-8-2-3-9-23(22)33;1-3-20(28-24(30)31-15(2)18-12-19(25)14-26-13-18)16-8-10-17(11-9-16)23(29)27-21-6-4-5-7-22(21)32;1-3-21(18-12-19(25)14-26-13-18)31-24(30)27-15(2)16-8-10-17(11-9-16)23(29)28-20-6-4-5-7-22(20)32/h3-12,14,16,21,28,34H,2,13,15,17H2,1H3,(H,29,31)(H,30,32);2-3,6-13,16-18,33H,4-5,14-15H2,1H3,(H,28,31)(H,29,30);4-15,20,32H,3H2,1-2H3,(H,27,29)(H,28,30);4-15,21,32H,3H2,1-2H3,(H,27,30)(H,28,29)/t21-,26-;18-;15-,20-;15-,21-/m0000/s1.
What are the key properties of [(1S)-1-(5-fluoro-3-pyridinyl)ethyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate;[(1S)-1-(5-fluoro-3-pyridinyl)propyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamate;(1-pyridin-3-ylcyclopentyl) N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamate;[(3R)-3-pyridin-3-ylpyrrolidin-3-yl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate?
[(1S)-1-(5-fluoro-3-pyridinyl)ethyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate;[(1S)-1-(5-fluoro-3-pyridinyl)propyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamate;(1-pyridin-3-ylcyclopentyl) N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamate;[(3R)-3-pyridin-3-ylpyrrolidin-3-yl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate has a molecular weight of 1845.27 g/mol, XLogP of 21.97, 27 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(5-fluoro-3-pyridinyl)ethyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate;[(1S)-1-(5-fluoro-3-pyridinyl)propyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamate;(1-pyridin-3-ylcyclopentyl) N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamate;[(3R)-3-pyridin-3-ylpyrrolidin-3-yl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate is sourced from PubChem (CID 158615160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).