(2S,4R)-1-[2-[3-(3-bromopropoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C27H33BrN4O5S — CID 163400739

About (2S,4R)-1-[2-[3-(3-bromopropoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-(3-bromopropoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 163400739) has the molecular formula C27H33BrN4O5S and a molecular weight of 605.56 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-(3-bromopropoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[3-(3-bromopropoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 163400739
• Molecular Formula: C27H33BrN4O5S
• Molecular Weight: 605.56 g/mol
• Exact Mass: 604.14
• IUPAC Name: (2S,4R)-1-[2-[3-(3-bromopropoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(OCCCBr)no2)C(C)C)cc1
• InChI: InChI=1S/C27H33BrN4O5S/c1-16(2)24(22-12-23(31-37-22)36-10-4-9-28)27(35)32-14-20(33)11-21(32)26(34)29-13-18-5-7-19(8-6-18)25-17(3)30-15-38-25/h5-8,12,15-16,20-21,24,33H,4,9-11,13-14H2,1-3H3,(H,29,34)/t20-,21+,24?/m1/s1
• InChIKey: FXRIYLBLXVAAMS-JBAPTLGWSA-N
• XLogP: 4.29
• TPSA: 117.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.56
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-(3-bromopropoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[3-(3-bromopropoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 163400739) is (2S,4R)-1-[2-[3-(3-bromopropoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-[3-(3-bromopropoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[3-(3-bromopropoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(OCCCBr)no2)C(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[2-[3-(3-bromopropoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is FXRIYLBLXVAAMS-JBAPTLGWSA-N. The full InChI is InChI=1S/C27H33BrN4O5S/c1-16(2)24(22-12-23(31-37-22)36-10-4-9-28)27(35)32-14-20(33)11-21(32)26(34)29-13-18-5-7-19(8-6-18)25-17(3)30-15-38-25/h5-8,12,15-16,20-21,24,33H,4,9-11,13-14H2,1-3H3,(H,29,34)/t20-,21+,24?/m1/s1.

What are the key properties of (2S,4R)-1-[2-[3-(3-bromopropoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[3-(3-bromopropoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 605.56 g/mol, XLogP of 4.29, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[3-(3-bromopropoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 163400739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).