(3S,4S)-1-[(2S,4R)-1-[(2S)-2-amino-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidin-2-yl]-5,5,5-trifluoro-4-hydroxy-3-propan-2-ylpentan-1-one

C29H47F3N2O7SSi — CID 159911608

About (3S,4S)-1-[(2S,4R)-1-[(2S)-2-amino-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidin-2-yl]-5,5,5-trifluoro-4-hydroxy-3-propan-2-ylpentan-1-one

(3S,4S)-1-[(2S,4R)-1-[(2S)-2-amino-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidin-2-yl]-5,5,5-trifluoro-4-hydroxy-3-propan-2-ylpentan-1-one (PubChem CID 159911608) has the molecular formula C29H47F3N2O7SSi and a molecular weight of 652.85 g/mol. Its IUPAC name is (3S,4S)-1-[(2S,4R)-1-[(2S)-2-amino-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidin-2-yl]-5,5,5-trifluoro-4-hydroxy-3-propan-2-ylpentan-1-one.

Molecular Properties

• Compound Name: (3S,4S)-1-[(2S,4R)-1-[(2S)-2-amino-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidin-2-yl]-5,5,5-trifluoro-4-hydroxy-3-propan-2-ylpentan-1-one
• PubChem CID: 159911608
• Molecular Formula: C29H47F3N2O7SSi
• Molecular Weight: 652.85 g/mol
• Exact Mass: 652.28
• IUPAC Name: (3S,4S)-1-[(2S,4R)-1-[(2S)-2-amino-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidin-2-yl]-5,5,5-trifluoro-4-hydroxy-3-propan-2-ylpentan-1-one
• SMILES: COc1ccc(CS(=O)(=O)[C@@H]2C[C@@H](C(=O)C[C@@H](C(C)C)[C@H](O)C(F)(F)F)N(C(=O)[C@@H](N)CO[Si](C)(C)C(C)(C)C)C2)cc1
• InChI: InChI=1S/C29H47F3N2O7SSi/c1-18(2)22(26(36)29(30,31)32)14-25(35)24-13-21(42(38,39)17-19-9-11-20(40-6)12-10-19)15-34(24)27(37)23(33)16-41-43(7,8)28(3,4)5/h9-12,18,21-24,26,36H,13-17,33H2,1-8H3/t21-,22+,23+,24+,26+/m1/s1
• InChIKey: NXGBFFQVSQKXKD-VEGWMBEDSA-N
• XLogP: 4.08
• TPSA: 136.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.85
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(2S,4R)-1-[(2S)-2-amino-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidin-2-yl]-5,5,5-trifluoro-4-hydroxy-3-propan-2-ylpentan-1-one?

The IUPAC name of (3S,4S)-1-[(2S,4R)-1-[(2S)-2-amino-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidin-2-yl]-5,5,5-trifluoro-4-hydroxy-3-propan-2-ylpentan-1-one (CID 159911608) is (3S,4S)-1-[(2S,4R)-1-[(2S)-2-amino-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidin-2-yl]-5,5,5-trifluoro-4-hydroxy-3-propan-2-ylpentan-1-one.

What is the SMILES notation for (3S,4S)-1-[(2S,4R)-1-[(2S)-2-amino-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidin-2-yl]-5,5,5-trifluoro-4-hydroxy-3-propan-2-ylpentan-1-one?

The canonical SMILES for (3S,4S)-1-[(2S,4R)-1-[(2S)-2-amino-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidin-2-yl]-5,5,5-trifluoro-4-hydroxy-3-propan-2-ylpentan-1-one is COc1ccc(CS(=O)(=O)[C@@H]2C[C@@H](C(=O)C[C@@H](C(C)C)[C@H](O)C(F)(F)F)N(C(=O)[C@@H](N)CO[Si](C)(C)C(C)(C)C)C2)cc1.

What is the InChIKey of (3S,4S)-1-[(2S,4R)-1-[(2S)-2-amino-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidin-2-yl]-5,5,5-trifluoro-4-hydroxy-3-propan-2-ylpentan-1-one?

The InChIKey is NXGBFFQVSQKXKD-VEGWMBEDSA-N. The full InChI is InChI=1S/C29H47F3N2O7SSi/c1-18(2)22(26(36)29(30,31)32)14-25(35)24-13-21(42(38,39)17-19-9-11-20(40-6)12-10-19)15-34(24)27(37)23(33)16-41-43(7,8)28(3,4)5/h9-12,18,21-24,26,36H,13-17,33H2,1-8H3/t21-,22+,23+,24+,26+/m1/s1.

What are the key properties of (3S,4S)-1-[(2S,4R)-1-[(2S)-2-amino-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidin-2-yl]-5,5,5-trifluoro-4-hydroxy-3-propan-2-ylpentan-1-one?

(3S,4S)-1-[(2S,4R)-1-[(2S)-2-amino-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidin-2-yl]-5,5,5-trifluoro-4-hydroxy-3-propan-2-ylpentan-1-one has a molecular weight of 652.85 g/mol, XLogP of 4.08, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-1-[(2S,4R)-1-[(2S)-2-amino-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]pyrrolidin-2-yl]-5,5,5-trifluoro-4-hydroxy-3-propan-2-ylpentan-1-one is sourced from PubChem (CID 159911608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).