4-phenyl-1-[(2S)-2-[(2S)-2-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one

C29H31N3O4 — CID 46889295

IUPAC4-phenyl-1-[(2S)-2-[(2S)-2-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one
SMILESO=C(c1cc(-c2ccccc2)on1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1
InChIInChI=1S/C29H31N3O4/c33-27(17-7-12-21-10-3-1-4-11-21)31-18-9-16-25(31)29(35)32-19-8-15-24(32)28(34)23-20-26(36-30-23)22-13-5-2-6-14-22/h1-6,10-11,13-14,20,24-25H,7-9,12,15-19H2/t24-,25-/m0/s1
InChIKeyFSZXXIKEXZAOLC-DQEYMECFSA-N
MW485.58 g/mol
LogP4.53
Rot. Bonds8

About 4-phenyl-1-[(2S)-2-[(2S)-2-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one

4-phenyl-1-[(2S)-2-[(2S)-2-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one (PubChem CID 46889295) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is 4-phenyl-1-[(2S)-2-[(2S)-2-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-phenyl-1-[(2S)-2-[(2S)-2-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one
PubChem CID46889295
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC Name4-phenyl-1-[(2S)-2-[(2S)-2-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one
SMILESO=C(c1cc(-c2ccccc2)on1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1
InChIInChI=1S/C29H31N3O4/c33-27(17-7-12-21-10-3-1-4-11-21)31-18-9-16-25(31)29(35)32-19-8-15-24(32)28(34)23-20-26(36-30-23)22-13-5-2-6-14-22/h1-6,10-11,13-14,20,24-25H,7-9,12,15-19H2/t24-,25-/m0/s1
InChIKeyFSZXXIKEXZAOLC-DQEYMECFSA-N
XLogP4.53
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-[(2S)-2-[(2S)-2-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4-phenyl-1-[(2S)-2-[(2S)-2-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one (CID 46889295) is 4-phenyl-1-[(2S)-2-[(2S)-2-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4-phenyl-1-[(2S)-2-[(2S)-2-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4-phenyl-1-[(2S)-2-[(2S)-2-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one is O=C(c1cc(-c2ccccc2)on1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1.
What is the InChIKey of 4-phenyl-1-[(2S)-2-[(2S)-2-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one?
The InChIKey is FSZXXIKEXZAOLC-DQEYMECFSA-N. The full InChI is InChI=1S/C29H31N3O4/c33-27(17-7-12-21-10-3-1-4-11-21)31-18-9-16-25(31)29(35)32-19-8-15-24(32)28(34)23-20-26(36-30-23)22-13-5-2-6-14-22/h1-6,10-11,13-14,20,24-25H,7-9,12,15-19H2/t24-,25-/m0/s1.
What are the key properties of 4-phenyl-1-[(2S)-2-[(2S)-2-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one?
4-phenyl-1-[(2S)-2-[(2S)-2-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one has a molecular weight of 485.58 g/mol, XLogP of 4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-[(2S)-2-[(2S)-2-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 46889295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).