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

C30H30FN3O3 — CID 165139323

IUPAC(2S,4R)-1-[2-(1,2-benzoxazol-3-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2noc3ccccc23)c2ccccc2)cc1
InChIInChI=1S/C30H30FN3O3/c1-19(2)20-12-14-22(15-13-20)29(21-8-4-3-5-9-21)32-30(36)26-16-23(31)18-34(26)28(35)17-25-24-10-6-7-11-27(24)37-33-25/h3-15,19,23,26,29H,16-18H2,1-2H3,(H,32,36)/t23-,26+,29+/m1/s1
InChIKeySCXYZBWWCUQLPQ-IXLXJOPFSA-N
MW499.59 g/mol
LogP5.34
Rot. Bonds7

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

(2S,4R)-1-[2-(1,2-benzoxazol-3-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165139323) has the molecular formula C30H30FN3O3 and a molecular weight of 499.59 g/mol. Its IUPAC name is (2S,4R)-1-[2-(1,2-benzoxazol-3-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(1,2-benzoxazol-3-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID165139323
Molecular FormulaC30H30FN3O3
Molecular Weight499.59 g/mol
Exact Mass499.23
IUPAC Name(2S,4R)-1-[2-(1,2-benzoxazol-3-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2noc3ccccc23)c2ccccc2)cc1
InChIInChI=1S/C30H30FN3O3/c1-19(2)20-12-14-22(15-13-20)29(21-8-4-3-5-9-21)32-30(36)26-16-23(31)18-34(26)28(35)17-25-24-10-6-7-11-27(24)37-33-25/h3-15,19,23,26,29H,16-18H2,1-2H3,(H,32,36)/t23-,26+,29+/m1/s1
InChIKeySCXYZBWWCUQLPQ-IXLXJOPFSA-N
XLogP5.34
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.59
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(1,2-benzoxazol-3-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(1,2-benzoxazol-3-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 165139323) is (2S,4R)-1-[2-(1,2-benzoxazol-3-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-(1,2-benzoxazol-3-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(1,2-benzoxazol-3-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cc2noc3ccccc23)c2ccccc2)cc1.
What is the InChIKey of (2S,4R)-1-[2-(1,2-benzoxazol-3-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is SCXYZBWWCUQLPQ-IXLXJOPFSA-N. The full InChI is InChI=1S/C30H30FN3O3/c1-19(2)20-12-14-22(15-13-20)29(21-8-4-3-5-9-21)32-30(36)26-16-23(31)18-34(26)28(35)17-25-24-10-6-7-11-27(24)37-33-25/h3-15,19,23,26,29H,16-18H2,1-2H3,(H,32,36)/t23-,26+,29+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(1,2-benzoxazol-3-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(1,2-benzoxazol-3-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 499.59 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(1,2-benzoxazol-3-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).