(2R,3R,4S)-1-[(2R)-2-acetamido-3-(6-aminohexylsulfanyl)-3-methylbutyl]-3-fluoro-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C29H44FN5O3S2 — CID 175882386

About (2R,3R,4S)-1-[(2R)-2-acetamido-3-(6-aminohexylsulfanyl)-3-methylbutyl]-3-fluoro-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2R,3R,4S)-1-[(2R)-2-acetamido-3-(6-aminohexylsulfanyl)-3-methylbutyl]-3-fluoro-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 175882386) has the molecular formula C29H44FN5O3S2 and a molecular weight of 593.84 g/mol. Its IUPAC name is (2R,3R,4S)-1-[(2R)-2-acetamido-3-(6-aminohexylsulfanyl)-3-methylbutyl]-3-fluoro-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3R,4S)-1-[(2R)-2-acetamido-3-(6-aminohexylsulfanyl)-3-methylbutyl]-3-fluoro-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 175882386
• Molecular Formula: C29H44FN5O3S2
• Molecular Weight: 593.84 g/mol
• Exact Mass: 593.29
• IUPAC Name: (2R,3R,4S)-1-[(2R)-2-acetamido-3-(6-aminohexylsulfanyl)-3-methylbutyl]-3-fluoro-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)N[C@H](CN1C[C@H](O)[C@H](F)[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)SCCCCCCN
• InChI: InChI=1S/C29H44FN5O3S2/c1-19-27(39-18-33-19)22-11-9-21(10-12-22)15-32-28(38)26-25(30)23(37)16-35(26)17-24(34-20(2)36)29(3,4)40-14-8-6-5-7-13-31/h9-12,18,23-26,37H,5-8,13-17,31H2,1-4H3,(H,32,38)(H,34,36)/t23-,24+,25-,26-/m0/s1
• InChIKey: VPGGRFDUNYWHIT-QYOOZWMWSA-N
• XLogP: 3.65
• TPSA: 120.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.84
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	4
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 (2R,3R,4S)-1-[(2R)-2-acetamido-3-(6-aminohexylsulfanyl)-3-methylbutyl]-3-fluoro-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R,3R,4S)-1-[(2R)-2-acetamido-3-(6-aminohexylsulfanyl)-3-methylbutyl]-3-fluoro-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 175882386) is (2R,3R,4S)-1-[(2R)-2-acetamido-3-(6-aminohexylsulfanyl)-3-methylbutyl]-3-fluoro-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,3R,4S)-1-[(2R)-2-acetamido-3-(6-aminohexylsulfanyl)-3-methylbutyl]-3-fluoro-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R,3R,4S)-1-[(2R)-2-acetamido-3-(6-aminohexylsulfanyl)-3-methylbutyl]-3-fluoro-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CC(=O)N[C@H](CN1C[C@H](O)[C@H](F)[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)SCCCCCCN.

What is the InChIKey of (2R,3R,4S)-1-[(2R)-2-acetamido-3-(6-aminohexylsulfanyl)-3-methylbutyl]-3-fluoro-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is VPGGRFDUNYWHIT-QYOOZWMWSA-N. The full InChI is InChI=1S/C29H44FN5O3S2/c1-19-27(39-18-33-19)22-11-9-21(10-12-22)15-32-28(38)26-25(30)23(37)16-35(26)17-24(34-20(2)36)29(3,4)40-14-8-6-5-7-13-31/h9-12,18,23-26,37H,5-8,13-17,31H2,1-4H3,(H,32,38)(H,34,36)/t23-,24+,25-,26-/m0/s1.

What are the key properties of (2R,3R,4S)-1-[(2R)-2-acetamido-3-(6-aminohexylsulfanyl)-3-methylbutyl]-3-fluoro-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2R,3R,4S)-1-[(2R)-2-acetamido-3-(6-aminohexylsulfanyl)-3-methylbutyl]-3-fluoro-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 593.84 g/mol, XLogP of 3.65, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S)-1-[(2R)-2-acetamido-3-(6-aminohexylsulfanyl)-3-methylbutyl]-3-fluoro-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 175882386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).