(2R)-2-acetamido-N-[(1R)-5-[[(2S)-3,3-dicyclopropyl-2-[[hydroxy-(2-propan-2-ylpyrazol-3-yl)methyl]amino]propanoyl]amino]-2,3-dihydro-1H-inden-1-yl]-4,4,4-trifluorobutanamide

C31H41F3N6O4 — CID 177368700

About (2R)-2-acetamido-N-[(1R)-5-[[(2S)-3,3-dicyclopropyl-2-[[hydroxy-(2-propan-2-ylpyrazol-3-yl)methyl]amino]propanoyl]amino]-2,3-dihydro-1H-inden-1-yl]-4,4,4-trifluorobutanamide

(2R)-2-acetamido-N-[(1R)-5-[[(2S)-3,3-dicyclopropyl-2-[[hydroxy-(2-propan-2-ylpyrazol-3-yl)methyl]amino]propanoyl]amino]-2,3-dihydro-1H-inden-1-yl]-4,4,4-trifluorobutanamide (PubChem CID 177368700) has the molecular formula C31H41F3N6O4 and a molecular weight of 618.70 g/mol. Its IUPAC name is (2R)-2-acetamido-N-[(1R)-5-[[(2S)-3,3-dicyclopropyl-2-[[hydroxy-(2-propan-2-ylpyrazol-3-yl)methyl]amino]propanoyl]amino]-2,3-dihydro-1H-inden-1-yl]-4,4,4-trifluorobutanamide.

Molecular Properties

• Compound Name: (2R)-2-acetamido-N-[(1R)-5-[[(2S)-3,3-dicyclopropyl-2-[[hydroxy-(2-propan-2-ylpyrazol-3-yl)methyl]amino]propanoyl]amino]-2,3-dihydro-1H-inden-1-yl]-4,4,4-trifluorobutanamide
• PubChem CID: 177368700
• Molecular Formula: C31H41F3N6O4
• Molecular Weight: 618.70 g/mol
• Exact Mass: 618.31
• IUPAC Name: (2R)-2-acetamido-N-[(1R)-5-[[(2S)-3,3-dicyclopropyl-2-[[hydroxy-(2-propan-2-ylpyrazol-3-yl)methyl]amino]propanoyl]amino]-2,3-dihydro-1H-inden-1-yl]-4,4,4-trifluorobutanamide
• SMILES: CC(=O)N[C@H](CC(F)(F)F)C(=O)N[C@@H]1CCc2cc(NC(=O)[C@@H](NC(O)c3ccnn3C(C)C)C(C3CC3)C3CC3)ccc21
• InChI: InChI=1S/C31H41F3N6O4/c1-16(2)40-25(12-13-35-40)29(43)39-27(26(18-4-5-18)19-6-7-19)30(44)37-21-9-10-22-20(14-21)8-11-23(22)38-28(42)24(36-17(3)41)15-31(32,33)34/h9-10,12-14,16,18-19,23-24,26-27,29,39,43H,4-8,11,15H2,1-3H3,(H,36,41)(H,37,44)(H,38,42)/t23-,24-,27+,29?/m1/s1
• InChIKey: VVEQGCNDLSZTBQ-ZKCLQOSRSA-N
• XLogP: 4.05
• TPSA: 137.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.70
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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 (2R)-2-acetamido-N-[(1R)-5-[[(2S)-3,3-dicyclopropyl-2-[[hydroxy-(2-propan-2-ylpyrazol-3-yl)methyl]amino]propanoyl]amino]-2,3-dihydro-1H-inden-1-yl]-4,4,4-trifluorobutanamide?

The IUPAC name of (2R)-2-acetamido-N-[(1R)-5-[[(2S)-3,3-dicyclopropyl-2-[[hydroxy-(2-propan-2-ylpyrazol-3-yl)methyl]amino]propanoyl]amino]-2,3-dihydro-1H-inden-1-yl]-4,4,4-trifluorobutanamide (CID 177368700) is (2R)-2-acetamido-N-[(1R)-5-[[(2S)-3,3-dicyclopropyl-2-[[hydroxy-(2-propan-2-ylpyrazol-3-yl)methyl]amino]propanoyl]amino]-2,3-dihydro-1H-inden-1-yl]-4,4,4-trifluorobutanamide.

What is the SMILES notation for (2R)-2-acetamido-N-[(1R)-5-[[(2S)-3,3-dicyclopropyl-2-[[hydroxy-(2-propan-2-ylpyrazol-3-yl)methyl]amino]propanoyl]amino]-2,3-dihydro-1H-inden-1-yl]-4,4,4-trifluorobutanamide?

The canonical SMILES for (2R)-2-acetamido-N-[(1R)-5-[[(2S)-3,3-dicyclopropyl-2-[[hydroxy-(2-propan-2-ylpyrazol-3-yl)methyl]amino]propanoyl]amino]-2,3-dihydro-1H-inden-1-yl]-4,4,4-trifluorobutanamide is CC(=O)N[C@H](CC(F)(F)F)C(=O)N[C@@H]1CCc2cc(NC(=O)[C@@H](NC(O)c3ccnn3C(C)C)C(C3CC3)C3CC3)ccc21.

What is the InChIKey of (2R)-2-acetamido-N-[(1R)-5-[[(2S)-3,3-dicyclopropyl-2-[[hydroxy-(2-propan-2-ylpyrazol-3-yl)methyl]amino]propanoyl]amino]-2,3-dihydro-1H-inden-1-yl]-4,4,4-trifluorobutanamide?

The InChIKey is VVEQGCNDLSZTBQ-ZKCLQOSRSA-N. The full InChI is InChI=1S/C31H41F3N6O4/c1-16(2)40-25(12-13-35-40)29(43)39-27(26(18-4-5-18)19-6-7-19)30(44)37-21-9-10-22-20(14-21)8-11-23(22)38-28(42)24(36-17(3)41)15-31(32,33)34/h9-10,12-14,16,18-19,23-24,26-27,29,39,43H,4-8,11,15H2,1-3H3,(H,36,41)(H,37,44)(H,38,42)/t23-,24-,27+,29?/m1/s1.

What are the key properties of (2R)-2-acetamido-N-[(1R)-5-[[(2S)-3,3-dicyclopropyl-2-[[hydroxy-(2-propan-2-ylpyrazol-3-yl)methyl]amino]propanoyl]amino]-2,3-dihydro-1H-inden-1-yl]-4,4,4-trifluorobutanamide?

(2R)-2-acetamido-N-[(1R)-5-[[(2S)-3,3-dicyclopropyl-2-[[hydroxy-(2-propan-2-ylpyrazol-3-yl)methyl]amino]propanoyl]amino]-2,3-dihydro-1H-inden-1-yl]-4,4,4-trifluorobutanamide has a molecular weight of 618.70 g/mol, XLogP of 4.05, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-acetamido-N-[(1R)-5-[[(2S)-3,3-dicyclopropyl-2-[[hydroxy-(2-propan-2-ylpyrazol-3-yl)methyl]amino]propanoyl]amino]-2,3-dihydro-1H-inden-1-yl]-4,4,4-trifluorobutanamide is sourced from PubChem (CID 177368700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).