N-[(2S)-1-[[(1R)-1-[[(2R)-2-acetamido-2,3-dimethylbutanoyl]amino]-2,3-dihydro-1H-inden-5-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

C33H46N6O4 — CID 177368532

About N-[(2S)-1-[[(1R)-1-[[(2R)-2-acetamido-2,3-dimethylbutanoyl]amino]-2,3-dihydro-1H-inden-5-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

N-[(2S)-1-[[(1R)-1-[[(2R)-2-acetamido-2,3-dimethylbutanoyl]amino]-2,3-dihydro-1H-inden-5-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 177368532) has the molecular formula C33H46N6O4 and a molecular weight of 590.77 g/mol. Its IUPAC name is N-[(2S)-1-[[(1R)-1-[[(2R)-2-acetamido-2,3-dimethylbutanoyl]amino]-2,3-dihydro-1H-inden-5-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(1R)-1-[[(2R)-2-acetamido-2,3-dimethylbutanoyl]amino]-2,3-dihydro-1H-inden-5-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
• PubChem CID: 177368532
• Molecular Formula: C33H46N6O4
• Molecular Weight: 590.77 g/mol
• Exact Mass: 590.36
• IUPAC Name: N-[(2S)-1-[[(1R)-1-[[(2R)-2-acetamido-2,3-dimethylbutanoyl]amino]-2,3-dihydro-1H-inden-5-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
• SMILES: CC(=O)N[C@@](C)(C(=O)N[C@@H]1CCc2cc(NC(=O)[C@@H](NC(=O)c3ccnn3C(C)C)C(C3CC3)C3CC3)ccc21)C(C)C
• InChI: InChI=1S/C33H46N6O4/c1-18(2)33(6,38-20(5)40)32(43)36-26-14-11-23-17-24(12-13-25(23)26)35-31(42)29(28(21-7-8-21)22-9-10-22)37-30(41)27-15-16-34-39(27)19(3)4/h12-13,15-19,21-22,26,28-29H,7-11,14H2,1-6H3,(H,35,42)(H,36,43)(H,37,41)(H,38,40)/t26-,29+,33-/m1/s1
• InChIKey: LMMUWCJBEUNSNL-KLDHZRDSSA-N
• XLogP: 4.29
• TPSA: 134.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.77
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1R)-1-[[(2R)-2-acetamido-2,3-dimethylbutanoyl]amino]-2,3-dihydro-1H-inden-5-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

The IUPAC name of N-[(2S)-1-[[(1R)-1-[[(2R)-2-acetamido-2,3-dimethylbutanoyl]amino]-2,3-dihydro-1H-inden-5-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (CID 177368532) is N-[(2S)-1-[[(1R)-1-[[(2R)-2-acetamido-2,3-dimethylbutanoyl]amino]-2,3-dihydro-1H-inden-5-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(1R)-1-[[(2R)-2-acetamido-2,3-dimethylbutanoyl]amino]-2,3-dihydro-1H-inden-5-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(1R)-1-[[(2R)-2-acetamido-2,3-dimethylbutanoyl]amino]-2,3-dihydro-1H-inden-5-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is CC(=O)N[C@@](C)(C(=O)N[C@@H]1CCc2cc(NC(=O)[C@@H](NC(=O)c3ccnn3C(C)C)C(C3CC3)C3CC3)ccc21)C(C)C.

What is the InChIKey of N-[(2S)-1-[[(1R)-1-[[(2R)-2-acetamido-2,3-dimethylbutanoyl]amino]-2,3-dihydro-1H-inden-5-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

The InChIKey is LMMUWCJBEUNSNL-KLDHZRDSSA-N. The full InChI is InChI=1S/C33H46N6O4/c1-18(2)33(6,38-20(5)40)32(43)36-26-14-11-23-17-24(12-13-25(23)26)35-31(42)29(28(21-7-8-21)22-9-10-22)37-30(41)27-15-16-34-39(27)19(3)4/h12-13,15-19,21-22,26,28-29H,7-11,14H2,1-6H3,(H,35,42)(H,36,43)(H,37,41)(H,38,40)/t26-,29+,33-/m1/s1.

What are the key properties of N-[(2S)-1-[[(1R)-1-[[(2R)-2-acetamido-2,3-dimethylbutanoyl]amino]-2,3-dihydro-1H-inden-5-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

N-[(2S)-1-[[(1R)-1-[[(2R)-2-acetamido-2,3-dimethylbutanoyl]amino]-2,3-dihydro-1H-inden-5-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 590.77 g/mol, XLogP of 4.29, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(1R)-1-[[(2R)-2-acetamido-2,3-dimethylbutanoyl]amino]-2,3-dihydro-1H-inden-5-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 177368532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).