(2S,3S)-1-acetyl-3-hydroxy-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

C23H28N2O3 — CID 165140525

IUPAC(2S,3S)-1-acetyl-3-hydroxy-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1CC[C@H](O)[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(C(C)C)cc1
InChIInChI=1S/C23H28N2O3/c1-15(2)17-9-11-19(12-10-17)21(18-7-5-4-6-8-18)24-23(28)22-20(27)13-14-25(22)16(3)26/h4-12,15,20-22,27H,13-14H2,1-3H3,(H,24,28)/t20-,21-,22-/m0/s1
InChIKeyRQOAAEMRKHUZDO-FKBYEOEOSA-N
MW380.49 g/mol
LogP3.00
Rot. Bonds5

About (2S,3S)-1-acetyl-3-hydroxy-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

(2S,3S)-1-acetyl-3-hydroxy-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165140525) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is (2S,3S)-1-acetyl-3-hydroxy-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-1-acetyl-3-hydroxy-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID165140525
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name(2S,3S)-1-acetyl-3-hydroxy-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1CC[C@H](O)[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(C(C)C)cc1
InChIInChI=1S/C23H28N2O3/c1-15(2)17-9-11-19(12-10-17)21(18-7-5-4-6-8-18)24-23(28)22-20(27)13-14-25(22)16(3)26/h4-12,15,20-22,27H,13-14H2,1-3H3,(H,24,28)/t20-,21-,22-/m0/s1
InChIKeyRQOAAEMRKHUZDO-FKBYEOEOSA-N
XLogP3.00
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-acetyl-3-hydroxy-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,3S)-1-acetyl-3-hydroxy-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 165140525) is (2S,3S)-1-acetyl-3-hydroxy-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3S)-1-acetyl-3-hydroxy-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3S)-1-acetyl-3-hydroxy-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is CC(=O)N1CC[C@H](O)[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(C(C)C)cc1.
What is the InChIKey of (2S,3S)-1-acetyl-3-hydroxy-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is RQOAAEMRKHUZDO-FKBYEOEOSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-15(2)17-9-11-19(12-10-17)21(18-7-5-4-6-8-18)24-23(28)22-20(27)13-14-25(22)16(3)26/h4-12,15,20-22,27H,13-14H2,1-3H3,(H,24,28)/t20-,21-,22-/m0/s1.
What are the key properties of (2S,3S)-1-acetyl-3-hydroxy-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,3S)-1-acetyl-3-hydroxy-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 380.49 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-acetyl-3-hydroxy-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165140525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).