[(1S)-1-pyridin-3-ylethyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamate

C23H23N3O3S — CID 59544712

IUPAC[(1S)-1-pyridin-3-ylethyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamate
SMILESC[C@H](NC(=O)O[C@@H](C)c1cccnc1)c1ccc(C(=O)Nc2ccccc2S)cc1
InChIInChI=1S/C23H23N3O3S/c1-15(25-23(28)29-16(2)19-6-5-13-24-14-19)17-9-11-18(12-10-17)22(27)26-20-7-3-4-8-21(20)30/h3-16,30H,1-2H3,(H,25,28)(H,26,27)/t15-,16-/m0/s1
InChIKeyKKBHEEDONRRHBP-HOTGVXAUSA-N
MW421.52 g/mol
LogP5.17
Rot. Bonds6

About [(1S)-1-pyridin-3-ylethyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamate

[(1S)-1-pyridin-3-ylethyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamate (PubChem CID 59544712) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is [(1S)-1-pyridin-3-ylethyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamate.

Molecular Properties

Compound Name[(1S)-1-pyridin-3-ylethyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamate
PubChem CID59544712
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name[(1S)-1-pyridin-3-ylethyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamate
SMILESC[C@H](NC(=O)O[C@@H](C)c1cccnc1)c1ccc(C(=O)Nc2ccccc2S)cc1
InChIInChI=1S/C23H23N3O3S/c1-15(25-23(28)29-16(2)19-6-5-13-24-14-19)17-9-11-18(12-10-17)22(27)26-20-7-3-4-8-21(20)30/h3-16,30H,1-2H3,(H,25,28)(H,26,27)/t15-,16-/m0/s1
InChIKeyKKBHEEDONRRHBP-HOTGVXAUSA-N
XLogP5.17
TPSA80.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.52
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-pyridin-3-ylethyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamate?
The IUPAC name of [(1S)-1-pyridin-3-ylethyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamate (CID 59544712) is [(1S)-1-pyridin-3-ylethyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamate.
What is the SMILES notation for [(1S)-1-pyridin-3-ylethyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamate?
The canonical SMILES for [(1S)-1-pyridin-3-ylethyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamate is C[C@H](NC(=O)O[C@@H](C)c1cccnc1)c1ccc(C(=O)Nc2ccccc2S)cc1.
What is the InChIKey of [(1S)-1-pyridin-3-ylethyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamate?
The InChIKey is KKBHEEDONRRHBP-HOTGVXAUSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-15(25-23(28)29-16(2)19-6-5-13-24-14-19)17-9-11-18(12-10-17)22(27)26-20-7-3-4-8-21(20)30/h3-16,30H,1-2H3,(H,25,28)(H,26,27)/t15-,16-/m0/s1.
What are the key properties of [(1S)-1-pyridin-3-ylethyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamate?
[(1S)-1-pyridin-3-ylethyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamate has a molecular weight of 421.52 g/mol, XLogP of 5.17, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-pyridin-3-ylethyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamate is sourced from PubChem (CID 59544712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).