(2S,4E)-N-[(2S)-2-hydroxy-3-phenoxypropyl]-4-methoxyimino-1-(4-pyridin-3-ylbenzoyl)pyrrolidine-2-carboxamide

C27H28N4O5 — CID 87752356

IUPAC(2S,4E)-N-[(2S)-2-hydroxy-3-phenoxypropyl]-4-methoxyimino-1-(4-pyridin-3-ylbenzoyl)pyrrolidine-2-carboxamide
SMILESCO/N=C1\C[C@@H](C(=O)NC[C@H](O)COc2ccccc2)N(C(=O)c2ccc(-c3cccnc3)cc2)C1
InChIInChI=1S/C27H28N4O5/c1-35-30-22-14-25(26(33)29-16-23(32)18-36-24-7-3-2-4-8-24)31(17-22)27(34)20-11-9-19(10-12-20)21-6-5-13-28-15-21/h2-13,15,23,25,32H,14,16-18H2,1H3,(H,29,33)/b30-22+/t23-,25-/m0/s1
InChIKeyUZUNONJKVBMCDO-XWCBQLHASA-N
MW488.54 g/mol
LogP2.52
Rot. Bonds9

About (2S,4E)-N-[(2S)-2-hydroxy-3-phenoxypropyl]-4-methoxyimino-1-(4-pyridin-3-ylbenzoyl)pyrrolidine-2-carboxamide

(2S,4E)-N-[(2S)-2-hydroxy-3-phenoxypropyl]-4-methoxyimino-1-(4-pyridin-3-ylbenzoyl)pyrrolidine-2-carboxamide (PubChem CID 87752356) has the molecular formula C27H28N4O5 and a molecular weight of 488.54 g/mol. Its IUPAC name is (2S,4E)-N-[(2S)-2-hydroxy-3-phenoxypropyl]-4-methoxyimino-1-(4-pyridin-3-ylbenzoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4E)-N-[(2S)-2-hydroxy-3-phenoxypropyl]-4-methoxyimino-1-(4-pyridin-3-ylbenzoyl)pyrrolidine-2-carboxamide
PubChem CID87752356
Molecular FormulaC27H28N4O5
Molecular Weight488.54 g/mol
Exact Mass488.21
IUPAC Name(2S,4E)-N-[(2S)-2-hydroxy-3-phenoxypropyl]-4-methoxyimino-1-(4-pyridin-3-ylbenzoyl)pyrrolidine-2-carboxamide
SMILESCO/N=C1\C[C@@H](C(=O)NC[C@H](O)COc2ccccc2)N(C(=O)c2ccc(-c3cccnc3)cc2)C1
InChIInChI=1S/C27H28N4O5/c1-35-30-22-14-25(26(33)29-16-23(32)18-36-24-7-3-2-4-8-24)31(17-22)27(34)20-11-9-19(10-12-20)21-6-5-13-28-15-21/h2-13,15,23,25,32H,14,16-18H2,1H3,(H,29,33)/b30-22+/t23-,25-/m0/s1
InChIKeyUZUNONJKVBMCDO-XWCBQLHASA-N
XLogP2.52
TPSA113.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4E)-N-[(2S)-2-hydroxy-3-phenoxypropyl]-4-methoxyimino-1-(4-pyridin-3-ylbenzoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4E)-N-[(2S)-2-hydroxy-3-phenoxypropyl]-4-methoxyimino-1-(4-pyridin-3-ylbenzoyl)pyrrolidine-2-carboxamide (CID 87752356) is (2S,4E)-N-[(2S)-2-hydroxy-3-phenoxypropyl]-4-methoxyimino-1-(4-pyridin-3-ylbenzoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4E)-N-[(2S)-2-hydroxy-3-phenoxypropyl]-4-methoxyimino-1-(4-pyridin-3-ylbenzoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4E)-N-[(2S)-2-hydroxy-3-phenoxypropyl]-4-methoxyimino-1-(4-pyridin-3-ylbenzoyl)pyrrolidine-2-carboxamide is CO/N=C1\C[C@@H](C(=O)NC[C@H](O)COc2ccccc2)N(C(=O)c2ccc(-c3cccnc3)cc2)C1.
What is the InChIKey of (2S,4E)-N-[(2S)-2-hydroxy-3-phenoxypropyl]-4-methoxyimino-1-(4-pyridin-3-ylbenzoyl)pyrrolidine-2-carboxamide?
The InChIKey is UZUNONJKVBMCDO-XWCBQLHASA-N. The full InChI is InChI=1S/C27H28N4O5/c1-35-30-22-14-25(26(33)29-16-23(32)18-36-24-7-3-2-4-8-24)31(17-22)27(34)20-11-9-19(10-12-20)21-6-5-13-28-15-21/h2-13,15,23,25,32H,14,16-18H2,1H3,(H,29,33)/b30-22+/t23-,25-/m0/s1.
What are the key properties of (2S,4E)-N-[(2S)-2-hydroxy-3-phenoxypropyl]-4-methoxyimino-1-(4-pyridin-3-ylbenzoyl)pyrrolidine-2-carboxamide?
(2S,4E)-N-[(2S)-2-hydroxy-3-phenoxypropyl]-4-methoxyimino-1-(4-pyridin-3-ylbenzoyl)pyrrolidine-2-carboxamide has a molecular weight of 488.54 g/mol, XLogP of 2.52, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4E)-N-[(2S)-2-hydroxy-3-phenoxypropyl]-4-methoxyimino-1-(4-pyridin-3-ylbenzoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 87752356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).