[3-[5-(2-amino-1-phenylpropan-2-yl)-1,3-oxazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone

C30H29N5O3S — CID 77304803

About [3-[5-(2-amino-1-phenylpropan-2-yl)-1,3-oxazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone

[3-[5-(2-amino-1-phenylpropan-2-yl)-1,3-oxazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 77304803) has the molecular formula C30H29N5O3S and a molecular weight of 539.66 g/mol. Its IUPAC name is [3-[5-(2-amino-1-phenylpropan-2-yl)-1,3-oxazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-[5-(2-amino-1-phenylpropan-2-yl)-1,3-oxazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone
• PubChem CID: 77304803
• Molecular Formula: C30H29N5O3S
• Molecular Weight: 539.66 g/mol
• Exact Mass: 539.20
• IUPAC Name: [3-[5-(2-amino-1-phenylpropan-2-yl)-1,3-oxazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone
• SMILES: Cc1csc(C2CCCN2C(=O)c2cc(-c3ncco3)cc(-c3ncc(C(C)(N)Cc4ccccc4)o3)c2)n1
• InChI: InChI=1S/C30H29N5O3S/c1-19-18-39-28(34-19)24-9-6-11-35(24)29(36)23-14-21(26-32-10-12-37-26)13-22(15-23)27-33-17-25(38-27)30(2,31)16-20-7-4-3-5-8-20/h3-5,7-8,10,12-15,17-18,24H,6,9,11,16,31H2,1-2H3
• InChIKey: MDLHMVGFHPFFAJ-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 111.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.66
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-[5-(2-amino-1-phenylpropan-2-yl)-1,3-oxazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone?

The IUPAC name of [3-[5-(2-amino-1-phenylpropan-2-yl)-1,3-oxazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone (CID 77304803) is [3-[5-(2-amino-1-phenylpropan-2-yl)-1,3-oxazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone.

What is the SMILES notation for [3-[5-(2-amino-1-phenylpropan-2-yl)-1,3-oxazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone?

The canonical SMILES for [3-[5-(2-amino-1-phenylpropan-2-yl)-1,3-oxazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone is Cc1csc(C2CCCN2C(=O)c2cc(-c3ncco3)cc(-c3ncc(C(C)(N)Cc4ccccc4)o3)c2)n1.

What is the InChIKey of [3-[5-(2-amino-1-phenylpropan-2-yl)-1,3-oxazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone?

The InChIKey is MDLHMVGFHPFFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O3S/c1-19-18-39-28(34-19)24-9-6-11-35(24)29(36)23-14-21(26-32-10-12-37-26)13-22(15-23)27-33-17-25(38-27)30(2,31)16-20-7-4-3-5-8-20/h3-5,7-8,10,12-15,17-18,24H,6,9,11,16,31H2,1-2H3.

What are the key properties of [3-[5-(2-amino-1-phenylpropan-2-yl)-1,3-oxazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone?

[3-[5-(2-amino-1-phenylpropan-2-yl)-1,3-oxazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 539.66 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-(2-amino-1-phenylpropan-2-yl)-1,3-oxazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 77304803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).