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

C25H36N4O2 — CID 71458535

IUPACN-[(2S)-4-[[(4S)-6,6-dimethyl-2-(2-methylpropyl)-5,7-dihydro-4H-indazol-4-yl]amino]-3-oxo-1-phenylbutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)CN[C@H]1CC(C)(C)Cc2nn(CC(C)C)cc21
InChIInChI=1S/C25H36N4O2/c1-17(2)15-29-16-20-22(12-25(4,5)13-23(20)28-29)26-14-24(31)21(27-18(3)30)11-19-9-7-6-8-10-19/h6-10,16-17,21-22,26H,11-15H2,1-5H3,(H,27,30)/t21-,22-/m0/s1
InChIKeyWZKZELUAEMFHMD-VXKWHMMOSA-N
MW424.59 g/mol
LogP3.46
Rot. Bonds9

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

N-[(2S)-4-[[(4S)-6,6-dimethyl-2-(2-methylpropyl)-5,7-dihydro-4H-indazol-4-yl]amino]-3-oxo-1-phenylbutan-2-yl]acetamide (PubChem CID 71458535) has the molecular formula C25H36N4O2 and a molecular weight of 424.59 g/mol. Its IUPAC name is N-[(2S)-4-[[(4S)-6,6-dimethyl-2-(2-methylpropyl)-5,7-dihydro-4H-indazol-4-yl]amino]-3-oxo-1-phenylbutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-4-[[(4S)-6,6-dimethyl-2-(2-methylpropyl)-5,7-dihydro-4H-indazol-4-yl]amino]-3-oxo-1-phenylbutan-2-yl]acetamide
PubChem CID71458535
Molecular FormulaC25H36N4O2
Molecular Weight424.59 g/mol
Exact Mass424.28
IUPAC NameN-[(2S)-4-[[(4S)-6,6-dimethyl-2-(2-methylpropyl)-5,7-dihydro-4H-indazol-4-yl]amino]-3-oxo-1-phenylbutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)CN[C@H]1CC(C)(C)Cc2nn(CC(C)C)cc21
InChIInChI=1S/C25H36N4O2/c1-17(2)15-29-16-20-22(12-25(4,5)13-23(20)28-29)26-14-24(31)21(27-18(3)30)11-19-9-7-6-8-10-19/h6-10,16-17,21-22,26H,11-15H2,1-5H3,(H,27,30)/t21-,22-/m0/s1
InChIKeyWZKZELUAEMFHMD-VXKWHMMOSA-N
XLogP3.46
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[[(4S)-6,6-dimethyl-2-(2-methylpropyl)-5,7-dihydro-4H-indazol-4-yl]amino]-3-oxo-1-phenylbutan-2-yl]acetamide?
The IUPAC name of N-[(2S)-4-[[(4S)-6,6-dimethyl-2-(2-methylpropyl)-5,7-dihydro-4H-indazol-4-yl]amino]-3-oxo-1-phenylbutan-2-yl]acetamide (CID 71458535) is N-[(2S)-4-[[(4S)-6,6-dimethyl-2-(2-methylpropyl)-5,7-dihydro-4H-indazol-4-yl]amino]-3-oxo-1-phenylbutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-4-[[(4S)-6,6-dimethyl-2-(2-methylpropyl)-5,7-dihydro-4H-indazol-4-yl]amino]-3-oxo-1-phenylbutan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-4-[[(4S)-6,6-dimethyl-2-(2-methylpropyl)-5,7-dihydro-4H-indazol-4-yl]amino]-3-oxo-1-phenylbutan-2-yl]acetamide is CC(=O)N[C@@H](Cc1ccccc1)C(=O)CN[C@H]1CC(C)(C)Cc2nn(CC(C)C)cc21.
What is the InChIKey of N-[(2S)-4-[[(4S)-6,6-dimethyl-2-(2-methylpropyl)-5,7-dihydro-4H-indazol-4-yl]amino]-3-oxo-1-phenylbutan-2-yl]acetamide?
The InChIKey is WZKZELUAEMFHMD-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H36N4O2/c1-17(2)15-29-16-20-22(12-25(4,5)13-23(20)28-29)26-14-24(31)21(27-18(3)30)11-19-9-7-6-8-10-19/h6-10,16-17,21-22,26H,11-15H2,1-5H3,(H,27,30)/t21-,22-/m0/s1.
What are the key properties of N-[(2S)-4-[[(4S)-6,6-dimethyl-2-(2-methylpropyl)-5,7-dihydro-4H-indazol-4-yl]amino]-3-oxo-1-phenylbutan-2-yl]acetamide?
N-[(2S)-4-[[(4S)-6,6-dimethyl-2-(2-methylpropyl)-5,7-dihydro-4H-indazol-4-yl]amino]-3-oxo-1-phenylbutan-2-yl]acetamide has a molecular weight of 424.59 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-[[(4S)-6,6-dimethyl-2-(2-methylpropyl)-5,7-dihydro-4H-indazol-4-yl]amino]-3-oxo-1-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 71458535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).