(2S)-2-amino-N-[(2S)-1-[(2S)-2-[[benzyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]butanamide

C23H35F3N4O3 — CID 143330095

About (2S)-2-amino-N-[(2S)-1-[(2S)-2-[[benzyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]butanamide

(2S)-2-amino-N-[(2S)-1-[(2S)-2-[[benzyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]butanamide (PubChem CID 143330095) has the molecular formula C23H35F3N4O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-[(2S)-2-[[benzyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]butanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(2S)-1-[(2S)-2-[[benzyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]butanamide
• PubChem CID: 143330095
• Molecular Formula: C23H35F3N4O3
• Molecular Weight: 472.55 g/mol
• Exact Mass: 472.27
• IUPAC Name: (2S)-2-amino-N-[(2S)-1-[(2S)-2-[[benzyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]butanamide
• SMILES: CC[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(Cc1ccccc1)C(O)C(F)(F)F)C(C)C
• InChI: InChI=1S/C23H35F3N4O3/c1-4-18(27)20(31)28-19(15(2)3)21(32)30-12-8-11-17(30)14-29(22(33)23(24,25)26)13-16-9-6-5-7-10-16/h5-7,9-10,15,17-19,22,33H,4,8,11-14,27H2,1-3H3,(H,28,31)/t17-,18-,19-,22?/m0/s1
• InChIKey: UPQCPXUDQDZEEZ-KDLWQYFGSA-N
• XLogP: 2.24
• TPSA: 98.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.55
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-[(2S)-2-[[benzyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]butanamide?

The IUPAC name of (2S)-2-amino-N-[(2S)-1-[(2S)-2-[[benzyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]butanamide (CID 143330095) is (2S)-2-amino-N-[(2S)-1-[(2S)-2-[[benzyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]butanamide.

What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-[(2S)-2-[[benzyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]butanamide?

The canonical SMILES for (2S)-2-amino-N-[(2S)-1-[(2S)-2-[[benzyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]butanamide is CC[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(Cc1ccccc1)C(O)C(F)(F)F)C(C)C.

What is the InChIKey of (2S)-2-amino-N-[(2S)-1-[(2S)-2-[[benzyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]butanamide?

The InChIKey is UPQCPXUDQDZEEZ-KDLWQYFGSA-N. The full InChI is InChI=1S/C23H35F3N4O3/c1-4-18(27)20(31)28-19(15(2)3)21(32)30-12-8-11-17(30)14-29(22(33)23(24,25)26)13-16-9-6-5-7-10-16/h5-7,9-10,15,17-19,22,33H,4,8,11-14,27H2,1-3H3,(H,28,31)/t17-,18-,19-,22?/m0/s1.

What are the key properties of (2S)-2-amino-N-[(2S)-1-[(2S)-2-[[benzyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]butanamide?

(2S)-2-amino-N-[(2S)-1-[(2S)-2-[[benzyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]butanamide has a molecular weight of 472.55 g/mol, XLogP of 2.24, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[(2S)-1-[(2S)-2-[[benzyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]butanamide is sourced from PubChem (CID 143330095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).