2-amino-N-[1-[[(2R)-4-(2-cyanopyrrolidin-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide

C23H30F3N5O3 — CID 56651616

About 2-amino-N-[1-[[(2R)-4-(2-cyanopyrrolidin-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide

2-amino-N-[1-[[(2R)-4-(2-cyanopyrrolidin-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide (PubChem CID 56651616) has the molecular formula C23H30F3N5O3 and a molecular weight of 481.52 g/mol. Its IUPAC name is 2-amino-N-[1-[[(2R)-4-(2-cyanopyrrolidin-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: 2-amino-N-[1-[[(2R)-4-(2-cyanopyrrolidin-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide
• PubChem CID: 56651616
• Molecular Formula: C23H30F3N5O3
• Molecular Weight: 481.52 g/mol
• Exact Mass: 481.23
• IUPAC Name: 2-amino-N-[1-[[(2R)-4-(2-cyanopyrrolidin-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide
• SMILES: CC(NC(=O)C(N)C(C)C)C(=O)N[C@@H](CC(=O)N1CCCC1C#N)Cc1cc(F)c(F)cc1F
• InChI: InChI=1S/C23H30F3N5O3/c1-12(2)21(28)23(34)29-13(3)22(33)30-15(7-14-8-18(25)19(26)10-17(14)24)9-20(32)31-6-4-5-16(31)11-27/h8,10,12-13,15-16,21H,4-7,9,28H2,1-3H3,(H,29,34)(H,30,33)/t13?,15-,16?,21?/m1/s1
• InChIKey: GCOWUDGRIXCWKL-KUJXICDYSA-N
• XLogP: 1.52
• TPSA: 128.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.52
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[[(2R)-4-(2-cyanopyrrolidin-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide?

The IUPAC name of 2-amino-N-[1-[[(2R)-4-(2-cyanopyrrolidin-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide (CID 56651616) is 2-amino-N-[1-[[(2R)-4-(2-cyanopyrrolidin-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide.

What is the SMILES notation for 2-amino-N-[1-[[(2R)-4-(2-cyanopyrrolidin-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide?

The canonical SMILES for 2-amino-N-[1-[[(2R)-4-(2-cyanopyrrolidin-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide is CC(NC(=O)C(N)C(C)C)C(=O)N[C@@H](CC(=O)N1CCCC1C#N)Cc1cc(F)c(F)cc1F.

What is the InChIKey of 2-amino-N-[1-[[(2R)-4-(2-cyanopyrrolidin-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide?

The InChIKey is GCOWUDGRIXCWKL-KUJXICDYSA-N. The full InChI is InChI=1S/C23H30F3N5O3/c1-12(2)21(28)23(34)29-13(3)22(33)30-15(7-14-8-18(25)19(26)10-17(14)24)9-20(32)31-6-4-5-16(31)11-27/h8,10,12-13,15-16,21H,4-7,9,28H2,1-3H3,(H,29,34)(H,30,33)/t13?,15-,16?,21?/m1/s1.

What are the key properties of 2-amino-N-[1-[[(2R)-4-(2-cyanopyrrolidin-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide?

2-amino-N-[1-[[(2R)-4-(2-cyanopyrrolidin-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide has a molecular weight of 481.52 g/mol, XLogP of 1.52, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-[[(2R)-4-(2-cyanopyrrolidin-1-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 56651616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).