(2S,4R)-N-[[2-acetamido-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-tert-butyl-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide

C28H40N4O4S — CID 167686167

About (2S,4R)-N-[[2-acetamido-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-tert-butyl-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-N-[[2-acetamido-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-tert-butyl-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 167686167) has the molecular formula C28H40N4O4S and a molecular weight of 528.72 g/mol. Its IUPAC name is (2S,4R)-N-[[2-acetamido-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-tert-butyl-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[[2-acetamido-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-tert-butyl-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 167686167
• Molecular Formula: C28H40N4O4S
• Molecular Weight: 528.72 g/mol
• Exact Mass: 528.28
• IUPAC Name: (2S,4R)-N-[[2-acetamido-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-tert-butyl-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: CC(=O)Nc1cc(-c2scnc2C)ccc1CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](CC(C)C)C(C)(C)C
• InChI: InChI=1S/C28H40N4O4S/c1-16(2)10-22(28(5,6)7)27(36)32-14-21(34)12-24(32)26(35)29-13-20-9-8-19(11-23(20)31-18(4)33)25-17(3)30-15-37-25/h8-9,11,15-16,21-22,24,34H,10,12-14H2,1-7H3,(H,29,35)(H,31,33)/t21-,22-,24+/m1/s1
• InChIKey: WGEAOOADGQYZJB-AKFKNWHVSA-N
• XLogP: 4.36
• TPSA: 111.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.72
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[2-acetamido-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-tert-butyl-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[[2-acetamido-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-tert-butyl-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 167686167) is (2S,4R)-N-[[2-acetamido-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-tert-butyl-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[[2-acetamido-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-tert-butyl-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[[2-acetamido-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-tert-butyl-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide is CC(=O)Nc1cc(-c2scnc2C)ccc1CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](CC(C)C)C(C)(C)C.

What is the InChIKey of (2S,4R)-N-[[2-acetamido-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-tert-butyl-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is WGEAOOADGQYZJB-AKFKNWHVSA-N. The full InChI is InChI=1S/C28H40N4O4S/c1-16(2)10-22(28(5,6)7)27(36)32-14-21(34)12-24(32)26(35)29-13-20-9-8-19(11-23(20)31-18(4)33)25-17(3)30-15-37-25/h8-9,11,15-16,21-22,24,34H,10,12-14H2,1-7H3,(H,29,35)(H,31,33)/t21-,22-,24+/m1/s1.

What are the key properties of (2S,4R)-N-[[2-acetamido-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-tert-butyl-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-N-[[2-acetamido-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-tert-butyl-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 528.72 g/mol, XLogP of 4.36, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[[2-acetamido-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-tert-butyl-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 167686167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).