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

C24H25N3O3S — CID 59544700

IUPAC[(1S)-1-pyridin-3-ylpropyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamate
SMILESCC[C@H](OC(=O)N[C@@H](C)c1ccc(C(=O)Nc2ccccc2S)cc1)c1cccnc1
InChIInChI=1S/C24H25N3O3S/c1-3-21(19-7-6-14-25-15-19)30-24(29)26-16(2)17-10-12-18(13-11-17)23(28)27-20-8-4-5-9-22(20)31/h4-16,21,31H,3H2,1-2H3,(H,26,29)(H,27,28)/t16-,21-/m0/s1
InChIKeyJBGAVUJPBMEBHC-KKSFZXQISA-N
MW435.55 g/mol
LogP5.56
Rot. Bonds7

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

[(1S)-1-pyridin-3-ylpropyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamate (PubChem CID 59544700) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is [(1S)-1-pyridin-3-ylpropyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamate.

Molecular Properties

Compound Name[(1S)-1-pyridin-3-ylpropyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamate
PubChem CID59544700
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC Name[(1S)-1-pyridin-3-ylpropyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamate
SMILESCC[C@H](OC(=O)N[C@@H](C)c1ccc(C(=O)Nc2ccccc2S)cc1)c1cccnc1
InChIInChI=1S/C24H25N3O3S/c1-3-21(19-7-6-14-25-15-19)30-24(29)26-16(2)17-10-12-18(13-11-17)23(28)27-20-8-4-5-9-22(20)31/h4-16,21,31H,3H2,1-2H3,(H,26,29)(H,27,28)/t16-,21-/m0/s1
InChIKeyJBGAVUJPBMEBHC-KKSFZXQISA-N
XLogP5.56
TPSA80.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.55
LogP ≤ 55.56
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-ylpropyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamate?
The IUPAC name of [(1S)-1-pyridin-3-ylpropyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamate (CID 59544700) is [(1S)-1-pyridin-3-ylpropyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamate.
What is the SMILES notation for [(1S)-1-pyridin-3-ylpropyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamate?
The canonical SMILES for [(1S)-1-pyridin-3-ylpropyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamate is CC[C@H](OC(=O)N[C@@H](C)c1ccc(C(=O)Nc2ccccc2S)cc1)c1cccnc1.
What is the InChIKey of [(1S)-1-pyridin-3-ylpropyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamate?
The InChIKey is JBGAVUJPBMEBHC-KKSFZXQISA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-3-21(19-7-6-14-25-15-19)30-24(29)26-16(2)17-10-12-18(13-11-17)23(28)27-20-8-4-5-9-22(20)31/h4-16,21,31H,3H2,1-2H3,(H,26,29)(H,27,28)/t16-,21-/m0/s1.
What are the key properties of [(1S)-1-pyridin-3-ylpropyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamate?
[(1S)-1-pyridin-3-ylpropyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamate has a molecular weight of 435.55 g/mol, XLogP of 5.56, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-pyridin-3-ylpropyl] N-[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl]carbamate is sourced from PubChem (CID 59544700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).