benzyl (3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]butanoate

C24H31F3N4O6 — CID 10815995

About benzyl (3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]butanoate

benzyl (3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]butanoate (PubChem CID 10815995) has the molecular formula C24H31F3N4O6 and a molecular weight of 528.53 g/mol. Its IUPAC name is benzyl (3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]butanoate.

Molecular Properties

• Compound Name: benzyl (3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]butanoate
• PubChem CID: 10815995
• Molecular Formula: C24H31F3N4O6
• Molecular Weight: 528.53 g/mol
• Exact Mass: 528.22
• IUPAC Name: benzyl (3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]butanoate
• SMILES: CCC(NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H](N)CC(=O)OCc1ccccc1)C(=O)C(F)(F)F
• InChI: InChI=1S/C24H31F3N4O6/c1-3-17(20(33)24(25,26)27)30-22(35)18-10-7-11-31(18)23(36)14(2)29-21(34)16(28)12-19(32)37-13-15-8-5-4-6-9-15/h4-6,8-9,14,16-18H,3,7,10-13,28H2,1-2H3,(H,29,34)(H,30,35)/t14-,16-,17?,18-/m0/s1
• InChIKey: SRTCPERNBDXGMT-FBXMBPSZSA-N
• XLogP: 0.97
• TPSA: 147.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.53
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]butanoate?

The IUPAC name of benzyl (3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]butanoate (CID 10815995) is benzyl (3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]butanoate.

What is the SMILES notation for benzyl (3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]butanoate?

The canonical SMILES for benzyl (3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]butanoate is CCC(NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H](N)CC(=O)OCc1ccccc1)C(=O)C(F)(F)F.

What is the InChIKey of benzyl (3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]butanoate?

The InChIKey is SRTCPERNBDXGMT-FBXMBPSZSA-N. The full InChI is InChI=1S/C24H31F3N4O6/c1-3-17(20(33)24(25,26)27)30-22(35)18-10-7-11-31(18)23(36)14(2)29-21(34)16(28)12-19(32)37-13-15-8-5-4-6-9-15/h4-6,8-9,14,16-18H,3,7,10-13,28H2,1-2H3,(H,29,34)(H,30,35)/t14-,16-,17?,18-/m0/s1.

What are the key properties of benzyl (3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]butanoate?

benzyl (3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]butanoate has a molecular weight of 528.53 g/mol, XLogP of 0.97, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-[(2S)-2-[(1,1,1-trifluoro-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]butanoate is sourced from PubChem (CID 10815995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).