[(S)-(5-chloro-3-pyridinyl)-phenylmethyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propyl]carbamate

C29H26ClN3O4 — CID 59544703

About [(S)-(5-chloro-3-pyridinyl)-phenylmethyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propyl]carbamate

[(S)-(5-chloro-3-pyridinyl)-phenylmethyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propyl]carbamate (PubChem CID 59544703) has the molecular formula C29H26ClN3O4 and a molecular weight of 516.00 g/mol. Its IUPAC name is [(S)-(5-chloro-3-pyridinyl)-phenylmethyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propyl]carbamate.

Molecular Properties

• Compound Name: [(S)-(5-chloro-3-pyridinyl)-phenylmethyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propyl]carbamate
• PubChem CID: 59544703
• Molecular Formula: C29H26ClN3O4
• Molecular Weight: 516.00 g/mol
• Exact Mass: 515.16
• IUPAC Name: [(S)-(5-chloro-3-pyridinyl)-phenylmethyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propyl]carbamate
• SMILES: CC[C@H](NC(=O)O[C@@H](c1ccccc1)c1cncc(Cl)c1)c1ccc(C(=O)Nc2ccccc2O)cc1
• InChI: InChI=1S/C29H26ClN3O4/c1-2-24(19-12-14-21(15-13-19)28(35)32-25-10-6-7-11-26(25)34)33-29(36)37-27(20-8-4-3-5-9-20)22-16-23(30)18-31-17-22/h3-18,24,27,34H,2H2,1H3,(H,32,35)(H,33,36)/t24-,27-/m0/s1
• InChIKey: WDDOIQXKLFZUOH-IGKIAQTJSA-N
• XLogP: 6.66
• TPSA: 100.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.00
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(S)-(5-chloro-3-pyridinyl)-phenylmethyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propyl]carbamate?

The IUPAC name of [(S)-(5-chloro-3-pyridinyl)-phenylmethyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propyl]carbamate (CID 59544703) is [(S)-(5-chloro-3-pyridinyl)-phenylmethyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propyl]carbamate.

What is the SMILES notation for [(S)-(5-chloro-3-pyridinyl)-phenylmethyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propyl]carbamate?

The canonical SMILES for [(S)-(5-chloro-3-pyridinyl)-phenylmethyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propyl]carbamate is CC[C@H](NC(=O)O[C@@H](c1ccccc1)c1cncc(Cl)c1)c1ccc(C(=O)Nc2ccccc2O)cc1.

What is the InChIKey of [(S)-(5-chloro-3-pyridinyl)-phenylmethyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propyl]carbamate?

The InChIKey is WDDOIQXKLFZUOH-IGKIAQTJSA-N. The full InChI is InChI=1S/C29H26ClN3O4/c1-2-24(19-12-14-21(15-13-19)28(35)32-25-10-6-7-11-26(25)34)33-29(36)37-27(20-8-4-3-5-9-20)22-16-23(30)18-31-17-22/h3-18,24,27,34H,2H2,1H3,(H,32,35)(H,33,36)/t24-,27-/m0/s1.

What are the key properties of [(S)-(5-chloro-3-pyridinyl)-phenylmethyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propyl]carbamate?

[(S)-(5-chloro-3-pyridinyl)-phenylmethyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propyl]carbamate has a molecular weight of 516.00 g/mol, XLogP of 6.66, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(S)-(5-chloro-3-pyridinyl)-phenylmethyl] N-[(1S)-1-[4-[(2-hydroxyphenyl)carbamoyl]phenyl]propyl]carbamate is sourced from PubChem (CID 59544703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).