3-[[(2S)-4-(2,3-dichlorocarbazol-9-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid

C24H23Cl2FN2O5 — CID 10301071

IUPAC3-[[(2S)-4-(2,3-dichlorocarbazol-9-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid
SMILESCC(C)[C@H](CC(=O)n1c2ccccc2c2cc(Cl)c(Cl)cc21)C(=O)NC(CC(=O)O)C(=O)CF
InChIInChI=1S/C24H23Cl2FN2O5/c1-12(2)14(24(34)28-18(10-23(32)33)21(30)11-27)8-22(31)29-19-6-4-3-5-13(19)15-7-16(25)17(26)9-20(15)29/h3-7,9,12,14,18H,8,10-11H2,1-2H3,(H,28,34)(H,32,33)/t14-,18?/m0/s1
InChIKeyWTSXPLVQPOLTBI-PIVQAISJSA-N
MW509.36 g/mol
LogP4.90
Rot. Bonds9

About 3-[[(2S)-4-(2,3-dichlorocarbazol-9-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid

3-[[(2S)-4-(2,3-dichlorocarbazol-9-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid (PubChem CID 10301071) has the molecular formula C24H23Cl2FN2O5 and a molecular weight of 509.36 g/mol. Its IUPAC name is 3-[[(2S)-4-(2,3-dichlorocarbazol-9-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid.

Molecular Properties

Compound Name3-[[(2S)-4-(2,3-dichlorocarbazol-9-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid
PubChem CID10301071
Molecular FormulaC24H23Cl2FN2O5
Molecular Weight509.36 g/mol
Exact Mass508.10
IUPAC Name3-[[(2S)-4-(2,3-dichlorocarbazol-9-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid
SMILESCC(C)[C@H](CC(=O)n1c2ccccc2c2cc(Cl)c(Cl)cc21)C(=O)NC(CC(=O)O)C(=O)CF
InChIInChI=1S/C24H23Cl2FN2O5/c1-12(2)14(24(34)28-18(10-23(32)33)21(30)11-27)8-22(31)29-19-6-4-3-5-13(19)15-7-16(25)17(26)9-20(15)29/h3-7,9,12,14,18H,8,10-11H2,1-2H3,(H,28,34)(H,32,33)/t14-,18?/m0/s1
InChIKeyWTSXPLVQPOLTBI-PIVQAISJSA-N
XLogP4.90
TPSA105.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.36
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-4-(2,3-dichlorocarbazol-9-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid?
The IUPAC name of 3-[[(2S)-4-(2,3-dichlorocarbazol-9-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid (CID 10301071) is 3-[[(2S)-4-(2,3-dichlorocarbazol-9-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid.
What is the SMILES notation for 3-[[(2S)-4-(2,3-dichlorocarbazol-9-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid?
The canonical SMILES for 3-[[(2S)-4-(2,3-dichlorocarbazol-9-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid is CC(C)[C@H](CC(=O)n1c2ccccc2c2cc(Cl)c(Cl)cc21)C(=O)NC(CC(=O)O)C(=O)CF.
What is the InChIKey of 3-[[(2S)-4-(2,3-dichlorocarbazol-9-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid?
The InChIKey is WTSXPLVQPOLTBI-PIVQAISJSA-N. The full InChI is InChI=1S/C24H23Cl2FN2O5/c1-12(2)14(24(34)28-18(10-23(32)33)21(30)11-27)8-22(31)29-19-6-4-3-5-13(19)15-7-16(25)17(26)9-20(15)29/h3-7,9,12,14,18H,8,10-11H2,1-2H3,(H,28,34)(H,32,33)/t14-,18?/m0/s1.
What are the key properties of 3-[[(2S)-4-(2,3-dichlorocarbazol-9-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid?
3-[[(2S)-4-(2,3-dichlorocarbazol-9-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid has a molecular weight of 509.36 g/mol, XLogP of 4.90, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-4-(2,3-dichlorocarbazol-9-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid is sourced from PubChem (CID 10301071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).