[(2S)-5-(carboxyamino)-1-[[4-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentan-2-yl]carbamic acid

C22H23FN4O5 — CID 135324132

IUPAC[(2S)-5-(carboxyamino)-1-[[4-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentan-2-yl]carbamic acid
SMILESO=C(O)NCCC[C@@H](CNC(=O)c1cc2c(-c3ccc(F)cc3)cccc2[nH]1)NC(=O)O
InChIInChI=1S/C22H23FN4O5/c23-14-8-6-13(7-9-14)16-4-1-5-18-17(16)11-19(27-18)20(28)25-12-15(26-22(31)32)3-2-10-24-21(29)30/h1,4-9,11,15,24,26-27H,2-3,10,12H2,(H,25,28)(H,29,30)(H,31,32)/t15-/m0/s1
InChIKeyAATQIWMMHXRLQU-HNNXBMFYSA-N
MW442.45 g/mol
LogP3.39
Rot. Bonds9

About [(2S)-5-(carboxyamino)-1-[[4-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentan-2-yl]carbamic acid

[(2S)-5-(carboxyamino)-1-[[4-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentan-2-yl]carbamic acid (PubChem CID 135324132) has the molecular formula C22H23FN4O5 and a molecular weight of 442.45 g/mol. Its IUPAC name is [(2S)-5-(carboxyamino)-1-[[4-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-5-(carboxyamino)-1-[[4-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentan-2-yl]carbamic acid
PubChem CID135324132
Molecular FormulaC22H23FN4O5
Molecular Weight442.45 g/mol
Exact Mass442.17
IUPAC Name[(2S)-5-(carboxyamino)-1-[[4-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentan-2-yl]carbamic acid
SMILESO=C(O)NCCC[C@@H](CNC(=O)c1cc2c(-c3ccc(F)cc3)cccc2[nH]1)NC(=O)O
InChIInChI=1S/C22H23FN4O5/c23-14-8-6-13(7-9-14)16-4-1-5-18-17(16)11-19(27-18)20(28)25-12-15(26-22(31)32)3-2-10-24-21(29)30/h1,4-9,11,15,24,26-27H,2-3,10,12H2,(H,25,28)(H,29,30)(H,31,32)/t15-/m0/s1
InChIKeyAATQIWMMHXRLQU-HNNXBMFYSA-N
XLogP3.39
TPSA143.55 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.45
LogP ≤ 53.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2S)-5-(carboxyamino)-1-[[4-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentan-2-yl]carbamic acid with MolForge

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Related Compounds

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CID 9931954
Devazepide
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Pranazepide
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Rhetsinine
CID 99652
CK-666
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Bofutrelvir
CID 145343771
LY-344864
CID 5311097
Rucaparib Phosphate
CID 9931953
3-(4-fluorophenylethylamino)-1-methyl-4-(2-methyl-1H-indol-3-yl)-1H-pyrrole-2,5-dione
CID 25209788
Ezm-0414
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[3H]Devazepide
CID 59751

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-(carboxyamino)-1-[[4-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentan-2-yl]carbamic acid?
The IUPAC name of [(2S)-5-(carboxyamino)-1-[[4-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentan-2-yl]carbamic acid (CID 135324132) is [(2S)-5-(carboxyamino)-1-[[4-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-5-(carboxyamino)-1-[[4-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-5-(carboxyamino)-1-[[4-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentan-2-yl]carbamic acid is O=C(O)NCCC[C@@H](CNC(=O)c1cc2c(-c3ccc(F)cc3)cccc2[nH]1)NC(=O)O.
What is the InChIKey of [(2S)-5-(carboxyamino)-1-[[4-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentan-2-yl]carbamic acid?
The InChIKey is AATQIWMMHXRLQU-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23FN4O5/c23-14-8-6-13(7-9-14)16-4-1-5-18-17(16)11-19(27-18)20(28)25-12-15(26-22(31)32)3-2-10-24-21(29)30/h1,4-9,11,15,24,26-27H,2-3,10,12H2,(H,25,28)(H,29,30)(H,31,32)/t15-/m0/s1.
What are the key properties of [(2S)-5-(carboxyamino)-1-[[4-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentan-2-yl]carbamic acid?
[(2S)-5-(carboxyamino)-1-[[4-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentan-2-yl]carbamic acid has a molecular weight of 442.45 g/mol, XLogP of 3.39, 9 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-(carboxyamino)-1-[[4-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]pentan-2-yl]carbamic acid is sourced from PubChem (CID 135324132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).