[(S)-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]-phenylmethyl] N-[(4-chloro-3-pyridinyl)methyl]carbamate

C27H22ClN3O4 — CID 59544615

IUPAC[(S)-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]-phenylmethyl] N-[(4-chloro-3-pyridinyl)methyl]carbamate
SMILESO=C(NCc1cnccc1Cl)O[C@@H](c1ccccc1)c1ccc(C(=O)Nc2ccccc2O)cc1
InChIInChI=1S/C27H22ClN3O4/c28-22-14-15-29-16-21(22)17-30-27(34)35-25(18-6-2-1-3-7-18)19-10-12-20(13-11-19)26(33)31-23-8-4-5-9-24(23)32/h1-16,25,32H,17H2,(H,30,34)(H,31,33)/t25-/m0/s1
InChIKeyVHLCCEZBBUHQKI-VWLOTQADSA-N
MW487.94 g/mol
LogP5.71
Rot. Bonds7

About [(S)-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]-phenylmethyl] N-[(4-chloro-3-pyridinyl)methyl]carbamate

[(S)-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]-phenylmethyl] N-[(4-chloro-3-pyridinyl)methyl]carbamate (PubChem CID 59544615) has the molecular formula C27H22ClN3O4 and a molecular weight of 487.94 g/mol. Its IUPAC name is [(S)-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]-phenylmethyl] N-[(4-chloro-3-pyridinyl)methyl]carbamate.

Molecular Properties

Compound Name[(S)-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]-phenylmethyl] N-[(4-chloro-3-pyridinyl)methyl]carbamate
PubChem CID59544615
Molecular FormulaC27H22ClN3O4
Molecular Weight487.94 g/mol
Exact Mass487.13
IUPAC Name[(S)-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]-phenylmethyl] N-[(4-chloro-3-pyridinyl)methyl]carbamate
SMILESO=C(NCc1cnccc1Cl)O[C@@H](c1ccccc1)c1ccc(C(=O)Nc2ccccc2O)cc1
InChIInChI=1S/C27H22ClN3O4/c28-22-14-15-29-16-21(22)17-30-27(34)35-25(18-6-2-1-3-7-18)19-10-12-20(13-11-19)26(33)31-23-8-4-5-9-24(23)32/h1-16,25,32H,17H2,(H,30,34)(H,31,33)/t25-/m0/s1
InChIKeyVHLCCEZBBUHQKI-VWLOTQADSA-N
XLogP5.71
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.94
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(S)-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]-phenylmethyl] N-[(4-chloro-3-pyridinyl)methyl]carbamate?
The IUPAC name of [(S)-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]-phenylmethyl] N-[(4-chloro-3-pyridinyl)methyl]carbamate (CID 59544615) is [(S)-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]-phenylmethyl] N-[(4-chloro-3-pyridinyl)methyl]carbamate.
What is the SMILES notation for [(S)-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]-phenylmethyl] N-[(4-chloro-3-pyridinyl)methyl]carbamate?
The canonical SMILES for [(S)-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]-phenylmethyl] N-[(4-chloro-3-pyridinyl)methyl]carbamate is O=C(NCc1cnccc1Cl)O[C@@H](c1ccccc1)c1ccc(C(=O)Nc2ccccc2O)cc1.
What is the InChIKey of [(S)-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]-phenylmethyl] N-[(4-chloro-3-pyridinyl)methyl]carbamate?
The InChIKey is VHLCCEZBBUHQKI-VWLOTQADSA-N. The full InChI is InChI=1S/C27H22ClN3O4/c28-22-14-15-29-16-21(22)17-30-27(34)35-25(18-6-2-1-3-7-18)19-10-12-20(13-11-19)26(33)31-23-8-4-5-9-24(23)32/h1-16,25,32H,17H2,(H,30,34)(H,31,33)/t25-/m0/s1.
What are the key properties of [(S)-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]-phenylmethyl] N-[(4-chloro-3-pyridinyl)methyl]carbamate?
[(S)-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]-phenylmethyl] N-[(4-chloro-3-pyridinyl)methyl]carbamate has a molecular weight of 487.94 g/mol, XLogP of 5.71, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]-phenylmethyl] N-[(4-chloro-3-pyridinyl)methyl]carbamate is sourced from PubChem (CID 59544615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).