methyl 4-[[[(2S)-2-[[1-(cyclohexylmethyl)-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]benzoate

C30H37FN4O4 — CID 68894333

IUPACmethyl 4-[[[(2S)-2-[[1-(cyclohexylmethyl)-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)[C@@H](NC(=O)c2nn(CC3CCCCC3)c3c(F)cccc23)C(C)(C)C)cc1
InChIInChI=1S/C30H37FN4O4/c1-30(2,3)26(28(37)32-17-19-13-15-21(16-14-19)29(38)39-4)33-27(36)24-22-11-8-12-23(31)25(22)35(34-24)18-20-9-6-5-7-10-20/h8,11-16,20,26H,5-7,9-10,17-18H2,1-4H3,(H,32,37)(H,33,36)/t26-/m1/s1
InChIKeyPZDZSSAVKAXNIF-AREMUKBSSA-N
MW536.65 g/mol
LogP5.00
Rot. Bonds8

About methyl 4-[[[(2S)-2-[[1-(cyclohexylmethyl)-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]benzoate

methyl 4-[[[(2S)-2-[[1-(cyclohexylmethyl)-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]benzoate (PubChem CID 68894333) has the molecular formula C30H37FN4O4 and a molecular weight of 536.65 g/mol. Its IUPAC name is methyl 4-[[[(2S)-2-[[1-(cyclohexylmethyl)-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[(2S)-2-[[1-(cyclohexylmethyl)-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]benzoate
PubChem CID68894333
Molecular FormulaC30H37FN4O4
Molecular Weight536.65 g/mol
Exact Mass536.28
IUPAC Namemethyl 4-[[[(2S)-2-[[1-(cyclohexylmethyl)-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)[C@@H](NC(=O)c2nn(CC3CCCCC3)c3c(F)cccc23)C(C)(C)C)cc1
InChIInChI=1S/C30H37FN4O4/c1-30(2,3)26(28(37)32-17-19-13-15-21(16-14-19)29(38)39-4)33-27(36)24-22-11-8-12-23(31)25(22)35(34-24)18-20-9-6-5-7-10-20/h8,11-16,20,26H,5-7,9-10,17-18H2,1-4H3,(H,32,37)(H,33,36)/t26-/m1/s1
InChIKeyPZDZSSAVKAXNIF-AREMUKBSSA-N
XLogP5.00
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.65
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[[(2S)-2-[[1-(cyclohexylmethyl)-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(2S)-2-[[1-(cyclohexylmethyl)-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[(2S)-2-[[1-(cyclohexylmethyl)-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]benzoate (CID 68894333) is methyl 4-[[[(2S)-2-[[1-(cyclohexylmethyl)-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[(2S)-2-[[1-(cyclohexylmethyl)-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[(2S)-2-[[1-(cyclohexylmethyl)-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)[C@@H](NC(=O)c2nn(CC3CCCCC3)c3c(F)cccc23)C(C)(C)C)cc1.
What is the InChIKey of methyl 4-[[[(2S)-2-[[1-(cyclohexylmethyl)-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]benzoate?
The InChIKey is PZDZSSAVKAXNIF-AREMUKBSSA-N. The full InChI is InChI=1S/C30H37FN4O4/c1-30(2,3)26(28(37)32-17-19-13-15-21(16-14-19)29(38)39-4)33-27(36)24-22-11-8-12-23(31)25(22)35(34-24)18-20-9-6-5-7-10-20/h8,11-16,20,26H,5-7,9-10,17-18H2,1-4H3,(H,32,37)(H,33,36)/t26-/m1/s1.
What are the key properties of methyl 4-[[[(2S)-2-[[1-(cyclohexylmethyl)-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]benzoate?
methyl 4-[[[(2S)-2-[[1-(cyclohexylmethyl)-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]benzoate has a molecular weight of 536.65 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(2S)-2-[[1-(cyclohexylmethyl)-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]methyl]benzoate is sourced from PubChem (CID 68894333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).