(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-(2-piperidin-1-ylethoxy)acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C31H45N5O5S — CID 157413810

About (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-(2-piperidin-1-ylethoxy)acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-(2-piperidin-1-ylethoxy)acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 157413810) has the molecular formula C31H45N5O5S and a molecular weight of 599.80 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-(2-piperidin-1-ylethoxy)acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-(2-piperidin-1-ylethoxy)acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 157413810
• Molecular Formula: C31H45N5O5S
• Molecular Weight: 599.80 g/mol
• Exact Mass: 599.31
• IUPAC Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-(2-piperidin-1-ylethoxy)acetyl]amino]butanoyl]-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@@H](NC(=O)COCCN2CCCCC2)C(C)(C)C)cc1
• InChI: InChI=1S/C31H45N5O5S/c1-21-27(42-20-33-21)23-10-8-22(9-11-23)17-32-29(39)25-16-24(37)18-36(25)30(40)28(31(2,3)4)34-26(38)19-41-15-14-35-12-6-5-7-13-35/h8-11,20,24-25,28,37H,5-7,12-19H2,1-4H3,(H,32,39)(H,34,38)/t24-,25+,28-/m1/s1
• InChIKey: JOJRTZKXJZPTAI-CERRFVOPSA-N
• XLogP: 2.73
• TPSA: 124.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.80
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-(2-piperidin-1-ylethoxy)acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 157413810) is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-(2-piperidin-1-ylethoxy)acetyl]amino]butanoyl]-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-[(2S)-3,3-dimethyl-2-[[2-(2-piperidin-1-ylethoxy)acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-(2-piperidin-1-ylethoxy)acetyl]amino]butanoyl]-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@@H](NC(=O)COCCN2CCCCC2)C(C)(C)C)cc1.

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

The InChIKey is JOJRTZKXJZPTAI-CERRFVOPSA-N. The full InChI is InChI=1S/C31H45N5O5S/c1-21-27(42-20-33-21)23-10-8-22(9-11-23)17-32-29(39)25-16-24(37)18-36(25)30(40)28(31(2,3)4)34-26(38)19-41-15-14-35-12-6-5-7-13-35/h8-11,20,24-25,28,37H,5-7,12-19H2,1-4H3,(H,32,39)(H,34,38)/t24-,25+,28-/m1/s1.

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

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-(2-piperidin-1-ylethoxy)acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 599.80 g/mol, XLogP of 2.73, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-(2-piperidin-1-ylethoxy)acetyl]amino]butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 157413810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).