N-[(2S,3R)-4-[[2-(2,2-dimethylpropyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide

C26H40N4O2 — CID 71460382

About N-[(2S,3R)-4-[[2-(2,2-dimethylpropyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide

N-[(2S,3R)-4-[[2-(2,2-dimethylpropyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide (PubChem CID 71460382) has the molecular formula C26H40N4O2 and a molecular weight of 440.63 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[2-(2,2-dimethylpropyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-[[2-(2,2-dimethylpropyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
• PubChem CID: 71460382
• Molecular Formula: C26H40N4O2
• Molecular Weight: 440.63 g/mol
• Exact Mass: 440.32
• IUPAC Name: N-[(2S,3R)-4-[[2-(2,2-dimethylpropyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
• SMILES: CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC(C)(C)Cc2nn(CC(C)(C)C)cc21
• InChI: InChI=1S/C26H40N4O2/c1-18(31)28-21(12-19-10-8-7-9-11-19)24(32)15-27-22-13-26(5,6)14-23-20(22)16-30(29-23)17-25(2,3)4/h7-11,16,21-22,24,27,32H,12-15,17H2,1-6H3,(H,28,31)/t21-,22?,24+/m0/s1
• InChIKey: RUVGZLLBYDXKFE-RRUPDEEPSA-N
• XLogP: 3.64
• TPSA: 79.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.63
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[[2-(2,2-dimethylpropyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide?

The IUPAC name of N-[(2S,3R)-4-[[2-(2,2-dimethylpropyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide (CID 71460382) is N-[(2S,3R)-4-[[2-(2,2-dimethylpropyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide.

What is the SMILES notation for N-[(2S,3R)-4-[[2-(2,2-dimethylpropyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide?

The canonical SMILES for N-[(2S,3R)-4-[[2-(2,2-dimethylpropyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide is CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CC(C)(C)Cc2nn(CC(C)(C)C)cc21.

What is the InChIKey of N-[(2S,3R)-4-[[2-(2,2-dimethylpropyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide?

The InChIKey is RUVGZLLBYDXKFE-RRUPDEEPSA-N. The full InChI is InChI=1S/C26H40N4O2/c1-18(31)28-21(12-19-10-8-7-9-11-19)24(32)15-27-22-13-26(5,6)14-23-20(22)16-30(29-23)17-25(2,3)4/h7-11,16,21-22,24,27,32H,12-15,17H2,1-6H3,(H,28,31)/t21-,22?,24+/m0/s1.

What are the key properties of N-[(2S,3R)-4-[[2-(2,2-dimethylpropyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide?

N-[(2S,3R)-4-[[2-(2,2-dimethylpropyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide has a molecular weight of 440.63 g/mol, XLogP of 3.64, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-[[2-(2,2-dimethylpropyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 71460382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).