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

C26H29N3O3 — CID 165140586

IUPAC(2S)-1-[2-(1,3-oxazol-2-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2CCCN2C(=O)Cc2ncco2)c2ccccc2)cc1
InChIInChI=1S/C26H29N3O3/c1-18(2)19-10-12-21(13-11-19)25(20-7-4-3-5-8-20)28-26(31)22-9-6-15-29(22)24(30)17-23-27-14-16-32-23/h3-5,7-8,10-14,16,18,22,25H,6,9,15,17H2,1-2H3,(H,28,31)/t22-,25-/m0/s1
InChIKeyXAWNMVPPCMRHNZ-DHLKQENFSA-N
MW431.54 g/mol
LogP4.24
Rot. Bonds7

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

(2S)-1-[2-(1,3-oxazol-2-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165140586) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is (2S)-1-[2-(1,3-oxazol-2-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-(1,3-oxazol-2-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID165140586
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name(2S)-1-[2-(1,3-oxazol-2-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2CCCN2C(=O)Cc2ncco2)c2ccccc2)cc1
InChIInChI=1S/C26H29N3O3/c1-18(2)19-10-12-21(13-11-19)25(20-7-4-3-5-8-20)28-26(31)22-9-6-15-29(22)24(30)17-23-27-14-16-32-23/h3-5,7-8,10-14,16,18,22,25H,6,9,15,17H2,1-2H3,(H,28,31)/t22-,25-/m0/s1
InChIKeyXAWNMVPPCMRHNZ-DHLKQENFSA-N
XLogP4.24
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(1,3-oxazol-2-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-(1,3-oxazol-2-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 165140586) is (2S)-1-[2-(1,3-oxazol-2-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-(1,3-oxazol-2-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-(1,3-oxazol-2-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2CCCN2C(=O)Cc2ncco2)c2ccccc2)cc1.
What is the InChIKey of (2S)-1-[2-(1,3-oxazol-2-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is XAWNMVPPCMRHNZ-DHLKQENFSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-18(2)19-10-12-21(13-11-19)25(20-7-4-3-5-8-20)28-26(31)22-9-6-15-29(22)24(30)17-23-27-14-16-32-23/h3-5,7-8,10-14,16,18,22,25H,6,9,15,17H2,1-2H3,(H,28,31)/t22-,25-/m0/s1.
What are the key properties of (2S)-1-[2-(1,3-oxazol-2-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S)-1-[2-(1,3-oxazol-2-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 431.54 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(1,3-oxazol-2-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165140586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).