(2S,4R)-1-[2-cyclopentyl-2-(3-methylbutylamino)acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C28H40N4O3S — CID 122528988

About (2S,4R)-1-[2-cyclopentyl-2-(3-methylbutylamino)acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-cyclopentyl-2-(3-methylbutylamino)acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 122528988) has the molecular formula C28H40N4O3S and a molecular weight of 512.72 g/mol. Its IUPAC name is (2S,4R)-1-[2-cyclopentyl-2-(3-methylbutylamino)acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-cyclopentyl-2-(3-methylbutylamino)acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 122528988
• Molecular Formula: C28H40N4O3S
• Molecular Weight: 512.72 g/mol
• Exact Mass: 512.28
• IUPAC Name: (2S,4R)-1-[2-cyclopentyl-2-(3-methylbutylamino)acetyl]-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(NCCC(C)C)C2CCCC2)cc1
• InChI: InChI=1S/C28H40N4O3S/c1-18(2)12-13-29-25(21-6-4-5-7-21)28(35)32-16-23(33)14-24(32)27(34)30-15-20-8-10-22(11-9-20)26-19(3)31-17-36-26/h8-11,17-18,21,23-25,29,33H,4-7,12-16H2,1-3H3,(H,30,34)/t23-,24+,25?/m1/s1
• InChIKey: LBWXPENBLGROEU-CSIQULDISA-N
• XLogP: 3.89
• TPSA: 94.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.72
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-1-[2-cyclopentyl-2-(3-methylbutylamino)acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 122528988) is (2S,4R)-1-[2-cyclopentyl-2-(3-methylbutylamino)acetyl]-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-cyclopentyl-2-(3-methylbutylamino)acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-cyclopentyl-2-(3-methylbutylamino)acetyl]-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(NCCC(C)C)C2CCCC2)cc1.

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

The InChIKey is LBWXPENBLGROEU-CSIQULDISA-N. The full InChI is InChI=1S/C28H40N4O3S/c1-18(2)12-13-29-25(21-6-4-5-7-21)28(35)32-16-23(33)14-24(32)27(34)30-15-20-8-10-22(11-9-20)26-19(3)31-17-36-26/h8-11,17-18,21,23-25,29,33H,4-7,12-16H2,1-3H3,(H,30,34)/t23-,24+,25?/m1/s1.

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

(2S,4R)-1-[2-cyclopentyl-2-(3-methylbutylamino)acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 512.72 g/mol, XLogP of 3.89, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-cyclopentyl-2-(3-methylbutylamino)acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122528988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).