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

C24H25N3O4 — CID 59544635

IUPAC[(1S)-1-pyridin-3-ylpropyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate
SMILESCC[C@H](OC(=O)N[C@@H](C)c1ccc(C(=O)Nc2ccccc2O)cc1)c1cccnc1
InChIInChI=1S/C24H25N3O4/c1-3-22(19-7-6-14-25-15-19)31-24(30)26-16(2)17-10-12-18(13-11-17)23(29)27-20-8-4-5-9-21(20)28/h4-16,22,28H,3H2,1-2H3,(H,26,30)(H,27,29)/t16-,22-/m0/s1
InChIKeyZUJLCOYLXSPZFG-AOMKIAJQSA-N
MW419.48 g/mol
LogP4.98
Rot. Bonds7

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

[(1S)-1-pyridin-3-ylpropyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate (PubChem CID 59544635) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is [(1S)-1-pyridin-3-ylpropyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate.

Molecular Properties

Compound Name[(1S)-1-pyridin-3-ylpropyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate
PubChem CID59544635
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name[(1S)-1-pyridin-3-ylpropyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate
SMILESCC[C@H](OC(=O)N[C@@H](C)c1ccc(C(=O)Nc2ccccc2O)cc1)c1cccnc1
InChIInChI=1S/C24H25N3O4/c1-3-22(19-7-6-14-25-15-19)31-24(30)26-16(2)17-10-12-18(13-11-17)23(29)27-20-8-4-5-9-21(20)28/h4-16,22,28H,3H2,1-2H3,(H,26,30)(H,27,29)/t16-,22-/m0/s1
InChIKeyZUJLCOYLXSPZFG-AOMKIAJQSA-N
XLogP4.98
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S)-1-pyridin-3-ylpropyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-pyridin-3-ylpropyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate?
The IUPAC name of [(1S)-1-pyridin-3-ylpropyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate (CID 59544635) is [(1S)-1-pyridin-3-ylpropyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate.
What is the SMILES notation for [(1S)-1-pyridin-3-ylpropyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate?
The canonical SMILES for [(1S)-1-pyridin-3-ylpropyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate is CC[C@H](OC(=O)N[C@@H](C)c1ccc(C(=O)Nc2ccccc2O)cc1)c1cccnc1.
What is the InChIKey of [(1S)-1-pyridin-3-ylpropyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate?
The InChIKey is ZUJLCOYLXSPZFG-AOMKIAJQSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-3-22(19-7-6-14-25-15-19)31-24(30)26-16(2)17-10-12-18(13-11-17)23(29)27-20-8-4-5-9-21(20)28/h4-16,22,28H,3H2,1-2H3,(H,26,30)(H,27,29)/t16-,22-/m0/s1.
What are the key properties of [(1S)-1-pyridin-3-ylpropyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate?
[(1S)-1-pyridin-3-ylpropyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate has a molecular weight of 419.48 g/mol, XLogP of 4.98, 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-hydroxyphenyl)carbamoyl]phenyl]ethyl]carbamate is sourced from PubChem (CID 59544635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).