[(2S)-1-[(1-cyclohexyloxy-5-fluoro-1,4-dioxopentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl] carbazole-9-carboxylate

C29H33FN2O6 — CID 58665784

IUPAC[(2S)-1-[(1-cyclohexyloxy-5-fluoro-1,4-dioxopentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl] carbazole-9-carboxylate
SMILESCC(C)[C@H](OC(=O)n1c2ccccc2c2ccccc21)C(=O)NC(CC(=O)OC1CCCCC1)C(=O)CF
InChIInChI=1S/C29H33FN2O6/c1-18(2)27(28(35)31-22(25(33)17-30)16-26(34)37-19-10-4-3-5-11-19)38-29(36)32-23-14-8-6-12-20(23)21-13-7-9-15-24(21)32/h6-9,12-15,18-19,22,27H,3-5,10-11,16-17H2,1-2H3,(H,31,35)/t22?,27-/m0/s1
InChIKeyXUNHXZCGDGPXJC-ZUILJJEPSA-N
MW524.59 g/mol
LogP5.09
Rot. Bonds9

About [(2S)-1-[(1-cyclohexyloxy-5-fluoro-1,4-dioxopentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl] carbazole-9-carboxylate

[(2S)-1-[(1-cyclohexyloxy-5-fluoro-1,4-dioxopentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl] carbazole-9-carboxylate (PubChem CID 58665784) has the molecular formula C29H33FN2O6 and a molecular weight of 524.59 g/mol. Its IUPAC name is [(2S)-1-[(1-cyclohexyloxy-5-fluoro-1,4-dioxopentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl] carbazole-9-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[(1-cyclohexyloxy-5-fluoro-1,4-dioxopentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl] carbazole-9-carboxylate
PubChem CID58665784
Molecular FormulaC29H33FN2O6
Molecular Weight524.59 g/mol
Exact Mass524.23
IUPAC Name[(2S)-1-[(1-cyclohexyloxy-5-fluoro-1,4-dioxopentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl] carbazole-9-carboxylate
SMILESCC(C)[C@H](OC(=O)n1c2ccccc2c2ccccc21)C(=O)NC(CC(=O)OC1CCCCC1)C(=O)CF
InChIInChI=1S/C29H33FN2O6/c1-18(2)27(28(35)31-22(25(33)17-30)16-26(34)37-19-10-4-3-5-11-19)38-29(36)32-23-14-8-6-12-20(23)21-13-7-9-15-24(21)32/h6-9,12-15,18-19,22,27H,3-5,10-11,16-17H2,1-2H3,(H,31,35)/t22?,27-/m0/s1
InChIKeyXUNHXZCGDGPXJC-ZUILJJEPSA-N
XLogP5.09
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.59
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(1-cyclohexyloxy-5-fluoro-1,4-dioxopentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl] carbazole-9-carboxylate?
The IUPAC name of [(2S)-1-[(1-cyclohexyloxy-5-fluoro-1,4-dioxopentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl] carbazole-9-carboxylate (CID 58665784) is [(2S)-1-[(1-cyclohexyloxy-5-fluoro-1,4-dioxopentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl] carbazole-9-carboxylate.
What is the SMILES notation for [(2S)-1-[(1-cyclohexyloxy-5-fluoro-1,4-dioxopentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl] carbazole-9-carboxylate?
The canonical SMILES for [(2S)-1-[(1-cyclohexyloxy-5-fluoro-1,4-dioxopentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl] carbazole-9-carboxylate is CC(C)[C@H](OC(=O)n1c2ccccc2c2ccccc21)C(=O)NC(CC(=O)OC1CCCCC1)C(=O)CF.
What is the InChIKey of [(2S)-1-[(1-cyclohexyloxy-5-fluoro-1,4-dioxopentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl] carbazole-9-carboxylate?
The InChIKey is XUNHXZCGDGPXJC-ZUILJJEPSA-N. The full InChI is InChI=1S/C29H33FN2O6/c1-18(2)27(28(35)31-22(25(33)17-30)16-26(34)37-19-10-4-3-5-11-19)38-29(36)32-23-14-8-6-12-20(23)21-13-7-9-15-24(21)32/h6-9,12-15,18-19,22,27H,3-5,10-11,16-17H2,1-2H3,(H,31,35)/t22?,27-/m0/s1.
What are the key properties of [(2S)-1-[(1-cyclohexyloxy-5-fluoro-1,4-dioxopentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl] carbazole-9-carboxylate?
[(2S)-1-[(1-cyclohexyloxy-5-fluoro-1,4-dioxopentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl] carbazole-9-carboxylate has a molecular weight of 524.59 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(1-cyclohexyloxy-5-fluoro-1,4-dioxopentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl] carbazole-9-carboxylate is sourced from PubChem (CID 58665784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).