(2S)-2-(1,3-benzoxazol-2-ylmethyl)-N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide

C33H32FN5O3 — CID 166980342

IUPAC(2S)-2-(1,3-benzoxazol-2-ylmethyl)-N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide
SMILESC[C@H](NC(=O)[C@H](CC(=O)N1CCC[C@@H]1c1ccccc1)Cc1nc2ccccc2o1)c1ncc(-c2ccccc2F)[nH]1
InChIInChI=1S/C33H32FN5O3/c1-21(32-35-20-27(38-32)24-12-5-6-13-25(24)34)36-33(41)23(18-30-37-26-14-7-8-16-29(26)42-30)19-31(40)39-17-9-15-28(39)22-10-3-2-4-11-22/h2-8,10-14,16,20-21,23,28H,9,15,17-19H2,1H3,(H,35,38)(H,36,41)/t21-,23-,28+/m0/s1
InChIKeyMHPNLLNEQFLLPK-QSJFZTKYSA-N
MW565.65 g/mol
LogP6.15
Rot. Bonds9

About (2S)-2-(1,3-benzoxazol-2-ylmethyl)-N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide

(2S)-2-(1,3-benzoxazol-2-ylmethyl)-N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide (PubChem CID 166980342) has the molecular formula C33H32FN5O3 and a molecular weight of 565.65 g/mol. Its IUPAC name is (2S)-2-(1,3-benzoxazol-2-ylmethyl)-N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-(1,3-benzoxazol-2-ylmethyl)-N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide
PubChem CID166980342
Molecular FormulaC33H32FN5O3
Molecular Weight565.65 g/mol
Exact Mass565.25
IUPAC Name(2S)-2-(1,3-benzoxazol-2-ylmethyl)-N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide
SMILESC[C@H](NC(=O)[C@H](CC(=O)N1CCC[C@@H]1c1ccccc1)Cc1nc2ccccc2o1)c1ncc(-c2ccccc2F)[nH]1
InChIInChI=1S/C33H32FN5O3/c1-21(32-35-20-27(38-32)24-12-5-6-13-25(24)34)36-33(41)23(18-30-37-26-14-7-8-16-29(26)42-30)19-31(40)39-17-9-15-28(39)22-10-3-2-4-11-22/h2-8,10-14,16,20-21,23,28H,9,15,17-19H2,1H3,(H,35,38)(H,36,41)/t21-,23-,28+/m0/s1
InChIKeyMHPNLLNEQFLLPK-QSJFZTKYSA-N
XLogP6.15
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.65
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-(1,3-benzoxazol-2-ylmethyl)-N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzoxazol-2-ylmethyl)-N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide?
The IUPAC name of (2S)-2-(1,3-benzoxazol-2-ylmethyl)-N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide (CID 166980342) is (2S)-2-(1,3-benzoxazol-2-ylmethyl)-N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide.
What is the SMILES notation for (2S)-2-(1,3-benzoxazol-2-ylmethyl)-N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide?
The canonical SMILES for (2S)-2-(1,3-benzoxazol-2-ylmethyl)-N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide is C[C@H](NC(=O)[C@H](CC(=O)N1CCC[C@@H]1c1ccccc1)Cc1nc2ccccc2o1)c1ncc(-c2ccccc2F)[nH]1.
What is the InChIKey of (2S)-2-(1,3-benzoxazol-2-ylmethyl)-N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide?
The InChIKey is MHPNLLNEQFLLPK-QSJFZTKYSA-N. The full InChI is InChI=1S/C33H32FN5O3/c1-21(32-35-20-27(38-32)24-12-5-6-13-25(24)34)36-33(41)23(18-30-37-26-14-7-8-16-29(26)42-30)19-31(40)39-17-9-15-28(39)22-10-3-2-4-11-22/h2-8,10-14,16,20-21,23,28H,9,15,17-19H2,1H3,(H,35,38)(H,36,41)/t21-,23-,28+/m0/s1.
What are the key properties of (2S)-2-(1,3-benzoxazol-2-ylmethyl)-N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide?
(2S)-2-(1,3-benzoxazol-2-ylmethyl)-N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide has a molecular weight of 565.65 g/mol, XLogP of 6.15, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzoxazol-2-ylmethyl)-N-[(1S)-1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]ethyl]-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butanamide is sourced from PubChem (CID 166980342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).