[(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

C52H55N7O6S2 — CID 157388046

IUPAC[(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
SMILESCC[C@H](OC(=O)N[C@@]1(c2cccnc2)CCNC1)c1ccc(C(=O)Nc2ccccc2S)cc1.C[C@H](OC(=O)NC1(c2cccnc2)CCCC1)c1ccc(C(=O)Nc2ccccc2S)cc1
InChIInChI=1S/C26H28N4O3S.C26H27N3O3S/c1-2-22(33-25(32)30-26(13-15-28-17-26)20-6-5-14-27-16-20)18-9-11-19(12-10-18)24(31)29-21-7-3-4-8-23(21)34;1-18(32-25(31)29-26(14-4-5-15-26)21-7-6-16-27-17-21)19-10-12-20(13-11-19)24(30)28-22-8-2-3-9-23(22)33/h3-12,14,16,22,28,34H,2,13,15,17H2,1H3,(H,29,31)(H,30,32);2-3,6-13,16-18,33H,4-5,14-15H2,1H3,(H,28,30)(H,29,31)/t22-,26-;18-/m00/s1
InChIKeyBLQXHFJKNSEJCW-KSRFJAQBSA-N
MW938.19 g/mol
LogP10.57
Rot. Bonds13

About [(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

[(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 (PubChem CID 157388046) has the molecular formula C52H55N7O6S2 and a molecular weight of 938.19 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID157388046
Molecular FormulaC52H55N7O6S2
Molecular Weight938.19 g/mol
Exact Mass937.37
IUPAC Name[(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
SMILESCC[C@H](OC(=O)N[C@@]1(c2cccnc2)CCNC1)c1ccc(C(=O)Nc2ccccc2S)cc1.C[C@H](OC(=O)NC1(c2cccnc2)CCCC1)c1ccc(C(=O)Nc2ccccc2S)cc1
InChIInChI=1S/C26H28N4O3S.C26H27N3O3S/c1-2-22(33-25(32)30-26(13-15-28-17-26)20-6-5-14-27-16-20)18-9-11-19(12-10-18)24(31)29-21-7-3-4-8-23(21)34;1-18(32-25(31)29-26(14-4-5-15-26)21-7-6-16-27-17-21)19-10-12-20(13-11-19)24(30)28-22-8-2-3-9-23(22)33/h3-12,14,16,22,28,34H,2,13,15,17H2,1H3,(H,29,31)(H,30,32);2-3,6-13,16-18,33H,4-5,14-15H2,1H3,(H,28,30)(H,29,31)/t22-,26-;18-/m00/s1
InChIKeyBLQXHFJKNSEJCW-KSRFJAQBSA-N
XLogP10.57
TPSA172.67 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500938.19
LogP ≤ 510.57
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl] N-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]carbamate
CID 59544624
[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-[(1S)-1-(5-fluoro-3-pyridinyl)propyl]carbamate
CID 59544802
[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]ethyl] N-(1-pyridin-3-ylcyclopentyl)carbamate
CID 59544606
[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl] N-[(3R)-3-pyridin-3-ylpyrrolidin-3-yl]carbamate
CID 59544611
[(S)-phenyl-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl] N-[(4-chloro-3-pyridinyl)methyl]carbamate
CID 59544613
[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-(1-pyridin-3-ylcyclopentyl)carbamate
CID 59544639
[(S)-phenyl-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl] N-(pyridin-3-ylmethyl)carbamate
CID 59544663
[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl] N-[(S)-phenyl(pyridin-3-yl)methyl]carbamate
CID 59544688
[(S)-phenyl(pyridin-3-yl)methyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate
CID 59544690
pyridin-3-ylmethyl N-[(3S)-3-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]pyrrolidin-3-yl]carbamate
CID 59544696
[(1S)-1-pyridin-3-ylpropyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamate
CID 59544700
[(1S)-1-pyridin-3-ylethyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamate
CID 59544712

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[C@H](OC(=O)N[C@@]1(c2cccnc2)CCNC1)c1ccc(C(=O)Nc2ccccc2S)cc1.C[C@H](OC(=O)NC1(c2cccnc2)CCCC1)c1ccc(C(=O)Nc2ccccc2S)cc1.
What is the InChIKey of [(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?
The InChIKey is BLQXHFJKNSEJCW-KSRFJAQBSA-N. The full InChI is InChI=1S/C26H28N4O3S.C26H27N3O3S/c1-2-22(33-25(32)30-26(13-15-28-17-26)20-6-5-14-27-16-20)18-9-11-19(12-10-18)24(31)29-21-7-3-4-8-23(21)34;1-18(32-25(31)29-26(14-4-5-15-26)21-7-6-16-27-17-21)19-10-12-20(13-11-19)24(30)28-22-8-2-3-9-23(22)33/h3-12,14,16,22,28,34H,2,13,15,17H2,1H3,(H,29,31)(H,30,32);2-3,6-13,16-18,33H,4-5,14-15H2,1H3,(H,28,30)(H,29,31)/t22-,26-;18-/m00/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 938.19 g/mol, XLogP of 10.57, 13 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 157388046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).