(2S)-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(3-methylthiophen-2-yl)phenyl]butanoyl]pyrrolidin-1-yl]-5-methylhexane-1,4-dione

C30H41NO4S — CID 157052258

About (2S)-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(3-methylthiophen-2-yl)phenyl]butanoyl]pyrrolidin-1-yl]-5-methylhexane-1,4-dione

(2S)-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(3-methylthiophen-2-yl)phenyl]butanoyl]pyrrolidin-1-yl]-5-methylhexane-1,4-dione (PubChem CID 157052258) has the molecular formula C30H41NO4S and a molecular weight of 511.73 g/mol. Its IUPAC name is (2S)-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(3-methylthiophen-2-yl)phenyl]butanoyl]pyrrolidin-1-yl]-5-methylhexane-1,4-dione.

Molecular Properties

• Compound Name: (2S)-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(3-methylthiophen-2-yl)phenyl]butanoyl]pyrrolidin-1-yl]-5-methylhexane-1,4-dione
• PubChem CID: 157052258
• Molecular Formula: C30H41NO4S
• Molecular Weight: 511.73 g/mol
• Exact Mass: 511.28
• IUPAC Name: (2S)-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(3-methylthiophen-2-yl)phenyl]butanoyl]pyrrolidin-1-yl]-5-methylhexane-1,4-dione
• SMILES: Cc1ccsc1-c1ccc([C@H](C)CC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)C(C)C)C(C)(C)C)cc1
• InChI: InChI=1S/C30H41NO4S/c1-18(2)26(33)16-24(30(5,6)7)29(35)31-17-23(32)15-25(31)27(34)14-20(4)21-8-10-22(11-9-21)28-19(3)12-13-36-28/h8-13,18,20,23-25,32H,14-17H2,1-7H3/t20-,23-,24-,25+/m1/s1
• InChIKey: PRNDBVIBZZXKCD-HVHOJJEHSA-N
• XLogP: 6.03
• TPSA: 74.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.73
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(3-methylthiophen-2-yl)phenyl]butanoyl]pyrrolidin-1-yl]-5-methylhexane-1,4-dione?

The IUPAC name of (2S)-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(3-methylthiophen-2-yl)phenyl]butanoyl]pyrrolidin-1-yl]-5-methylhexane-1,4-dione (CID 157052258) is (2S)-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(3-methylthiophen-2-yl)phenyl]butanoyl]pyrrolidin-1-yl]-5-methylhexane-1,4-dione.

What is the SMILES notation for (2S)-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(3-methylthiophen-2-yl)phenyl]butanoyl]pyrrolidin-1-yl]-5-methylhexane-1,4-dione?

The canonical SMILES for (2S)-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(3-methylthiophen-2-yl)phenyl]butanoyl]pyrrolidin-1-yl]-5-methylhexane-1,4-dione is Cc1ccsc1-c1ccc([C@H](C)CC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)C(C)C)C(C)(C)C)cc1.

What is the InChIKey of (2S)-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(3-methylthiophen-2-yl)phenyl]butanoyl]pyrrolidin-1-yl]-5-methylhexane-1,4-dione?

The InChIKey is PRNDBVIBZZXKCD-HVHOJJEHSA-N. The full InChI is InChI=1S/C30H41NO4S/c1-18(2)26(33)16-24(30(5,6)7)29(35)31-17-23(32)15-25(31)27(34)14-20(4)21-8-10-22(11-9-21)28-19(3)12-13-36-28/h8-13,18,20,23-25,32H,14-17H2,1-7H3/t20-,23-,24-,25+/m1/s1.

What are the key properties of (2S)-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(3-methylthiophen-2-yl)phenyl]butanoyl]pyrrolidin-1-yl]-5-methylhexane-1,4-dione?

(2S)-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(3-methylthiophen-2-yl)phenyl]butanoyl]pyrrolidin-1-yl]-5-methylhexane-1,4-dione has a molecular weight of 511.73 g/mol, XLogP of 6.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(3-methylthiophen-2-yl)phenyl]butanoyl]pyrrolidin-1-yl]-5-methylhexane-1,4-dione is sourced from PubChem (CID 157052258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).