(3S)-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanamide

C22H30F3N5O5 — CID 15948569

About (3S)-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanamide

(3S)-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanamide (PubChem CID 15948569) has the molecular formula C22H30F3N5O5 and a molecular weight of 501.51 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanamide.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanamide
• PubChem CID: 15948569
• Molecular Formula: C22H30F3N5O5
• Molecular Weight: 501.51 g/mol
• Exact Mass: 501.22
• IUPAC Name: (3S)-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanamide
• SMILES: NC(=O)C[C@H](NC(=O)[C@@H](N)CO)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)C(F)(F)F
• InChI: InChI=1S/C22H30F3N5O5/c23-22(24,25)21(35)29(10-8-14-5-2-1-3-6-14)12-15-7-4-9-30(15)20(34)17(11-18(27)32)28-19(33)16(26)13-31/h1-3,5-6,15-17,31H,4,7-13,26H2,(H2,27,32)(H,28,33)/t15-,16-,17-/m0/s1
• InChIKey: SDCGBJYBNUVYEE-ULQDDVLXSA-N
• XLogP: -0.71
• TPSA: 159.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.51
LogP ≤ 5	-0.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanamide?

The IUPAC name of (3S)-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanamide (CID 15948569) is (3S)-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanamide.

What is the SMILES notation for (3S)-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanamide?

The canonical SMILES for (3S)-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanamide is NC(=O)C[C@H](NC(=O)[C@@H](N)CO)C(=O)N1CCC[C@H]1CN(CCc1ccccc1)C(=O)C(F)(F)F.

What is the InChIKey of (3S)-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanamide?

The InChIKey is SDCGBJYBNUVYEE-ULQDDVLXSA-N. The full InChI is InChI=1S/C22H30F3N5O5/c23-22(24,25)21(35)29(10-8-14-5-2-1-3-6-14)12-15-7-4-9-30(15)20(34)17(11-18(27)32)28-19(33)16(26)13-31/h1-3,5-6,15-17,31H,4,7-13,26H2,(H2,27,32)(H,28,33)/t15-,16-,17-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanamide?

(3S)-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanamide has a molecular weight of 501.51 g/mol, XLogP of -0.71, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanamide is sourced from PubChem (CID 15948569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).