2-[[5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C27H22F6N4O6 — CID 16760931

IUPAC2-[[5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)C(Cc1c[nH]c2ccccc12)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C27H22F6N4O6/c28-25(29,23(42)36-19(21(38)39)9-13-11-34-17-7-3-1-5-15(13)17)27(32,33)26(30,31)24(43)37-20(22(40)41)10-14-12-35-18-8-4-2-6-16(14)18/h1-8,11-12,19-20,34-35H,9-10H2,(H,36,42)(H,37,43)(H,38,39)(H,40,41)
InChIKeyRSACXXGOTLKZHK-UHFFFAOYSA-N
MW612.48 g/mol
LogP3.48
Rot. Bonds12

About 2-[[5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 16760931) has the molecular formula C27H22F6N4O6 and a molecular weight of 612.48 g/mol. Its IUPAC name is 2-[[5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID16760931
Molecular FormulaC27H22F6N4O6
Molecular Weight612.48 g/mol
Exact Mass612.14
IUPAC Name2-[[5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)C(Cc1c[nH]c2ccccc12)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C27H22F6N4O6/c28-25(29,23(42)36-19(21(38)39)9-13-11-34-17-7-3-1-5-15(13)17)27(32,33)26(30,31)24(43)37-20(22(40)41)10-14-12-35-18-8-4-2-6-16(14)18/h1-8,11-12,19-20,34-35H,9-10H2,(H,36,42)(H,37,43)(H,38,39)(H,40,41)
InChIKeyRSACXXGOTLKZHK-UHFFFAOYSA-N
XLogP3.48
TPSA164.38 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.48
LogP ≤ 53.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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3-(1H-indol-3-yl)-2-[[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid
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CID 582733
(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid;2,2,2-trifluoroacetic acid
CID 169449556
(2R)-2-[(4-tert-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
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(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
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(2S)-3-(1H-indol-3-yl)-2-(tritylamino)propanoic acid;3-(1H-indol-3-yl)-2-(tritylamino)propanoic acid
CID 67623773
2-(diphenylcarbamoylamino)-3-(1H-indol-3-yl)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[[5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 16760931) is 2-[[5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[[5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[[5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is O=C(O)C(Cc1c[nH]c2ccccc12)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-[[5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is RSACXXGOTLKZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F6N4O6/c28-25(29,23(42)36-19(21(38)39)9-13-11-34-17-7-3-1-5-15(13)17)27(32,33)26(30,31)24(43)37-20(22(40)41)10-14-12-35-18-8-4-2-6-16(14)18/h1-8,11-12,19-20,34-35H,9-10H2,(H,36,42)(H,37,43)(H,38,39)(H,40,41).
What are the key properties of 2-[[5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
2-[[5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 612.48 g/mol, XLogP of 3.48, 12 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 16760931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).