(3R)-3-[[(2S)-2-[3-(diethylcarbamoylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid

C24H29FN4O6 — CID 87922135

IUPAC(3R)-3-[[(2S)-2-[3-(diethylcarbamoylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid
SMILESCCN(CC)C(=O)Nc1cccn([C@@H](Cc2ccccc2)C(=O)N[C@H](CC(=O)O)C(=O)CF)c1=O
InChIInChI=1S/C24H29FN4O6/c1-3-28(4-2)24(35)27-17-11-8-12-29(23(17)34)19(13-16-9-6-5-7-10-16)22(33)26-18(14-21(31)32)20(30)15-25/h5-12,18-19H,3-4,13-15H2,1-2H3,(H,26,33)(H,27,35)(H,31,32)/t18-,19+/m1/s1
InChIKeyVENMLEOQSDMKBK-MOPGFXCFSA-N
MW488.52 g/mol
LogP2.00
Rot. Bonds12

About (3R)-3-[[(2S)-2-[3-(diethylcarbamoylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid

(3R)-3-[[(2S)-2-[3-(diethylcarbamoylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid (PubChem CID 87922135) has the molecular formula C24H29FN4O6 and a molecular weight of 488.52 g/mol. Its IUPAC name is (3R)-3-[[(2S)-2-[3-(diethylcarbamoylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid.

Molecular Properties

Compound Name(3R)-3-[[(2S)-2-[3-(diethylcarbamoylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid
PubChem CID87922135
Molecular FormulaC24H29FN4O6
Molecular Weight488.52 g/mol
Exact Mass488.21
IUPAC Name(3R)-3-[[(2S)-2-[3-(diethylcarbamoylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid
SMILESCCN(CC)C(=O)Nc1cccn([C@@H](Cc2ccccc2)C(=O)N[C@H](CC(=O)O)C(=O)CF)c1=O
InChIInChI=1S/C24H29FN4O6/c1-3-28(4-2)24(35)27-17-11-8-12-29(23(17)34)19(13-16-9-6-5-7-10-16)22(33)26-18(14-21(31)32)20(30)15-25/h5-12,18-19H,3-4,13-15H2,1-2H3,(H,26,33)(H,27,35)(H,31,32)/t18-,19+/m1/s1
InChIKeyVENMLEOQSDMKBK-MOPGFXCFSA-N
XLogP2.00
TPSA137.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R)-3-[[(2S)-2-[3-(diethylcarbamoylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S)-5-fluoro-4-oxo-3-[[(2S)-2-[2-oxo-3-(phenylcarbamoylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]pentanoic acid
CID 87115229
(3R)-3-[[(2S)-2-[3-(ethylsulfonylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid
CID 87115188
3-[[(2S)-2-[3-(ethylsulfonylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid
CID 11583861
(3S)-5-fluoro-4-oxo-3-[2-[2-oxo-3-[(2-phenylacetyl)amino]-1-pyridinyl]butanoylamino]pentanoic acid
CID 87113510
5-fluoro-4-oxo-3-[[(2R)-2-[2-oxo-3-[(2-phenylacetyl)amino]-1-pyridinyl]butanoyl]amino]pentanoic acid
CID 135830884
3-[2-(3-benzamido-2-oxo-1-pyridinyl)butanoylamino]-5-fluoro-4-oxopentanoic acid
CID 72958408
(3S)-3-[[(2S)-2-(3-benzamido-2-oxo-1-pyridinyl)-4-phenylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid
CID 87115222
3-[[(2S)-2-(3-benzamido-2-oxo-1-pyridinyl)-3-thiophen-2-ylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid
CID 11720249
5-fluoro-3-[[(2S)-3-methyl-2-[2-oxo-3-(propanoylamino)-1-pyridinyl]butanoyl]amino]-4-oxopentanoic acid
CID 11749857
(3S)-3-[2-(3-acetamido-2-oxo-1-pyridinyl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 87113494
3-[2-(3-benzamido-2-oxo-1-pyridinyl)butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 72759280
3-[[2-[3-(diethylcarbamoylamino)-2-oxo-1-pyridinyl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid;ethane
CID 142972714

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2S)-2-[3-(diethylcarbamoylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid?
The IUPAC name of (3R)-3-[[(2S)-2-[3-(diethylcarbamoylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid (CID 87922135) is (3R)-3-[[(2S)-2-[3-(diethylcarbamoylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid.
What is the SMILES notation for (3R)-3-[[(2S)-2-[3-(diethylcarbamoylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid?
The canonical SMILES for (3R)-3-[[(2S)-2-[3-(diethylcarbamoylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid is CCN(CC)C(=O)Nc1cccn([C@@H](Cc2ccccc2)C(=O)N[C@H](CC(=O)O)C(=O)CF)c1=O.
What is the InChIKey of (3R)-3-[[(2S)-2-[3-(diethylcarbamoylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid?
The InChIKey is VENMLEOQSDMKBK-MOPGFXCFSA-N. The full InChI is InChI=1S/C24H29FN4O6/c1-3-28(4-2)24(35)27-17-11-8-12-29(23(17)34)19(13-16-9-6-5-7-10-16)22(33)26-18(14-21(31)32)20(30)15-25/h5-12,18-19H,3-4,13-15H2,1-2H3,(H,26,33)(H,27,35)(H,31,32)/t18-,19+/m1/s1.
What are the key properties of (3R)-3-[[(2S)-2-[3-(diethylcarbamoylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid?
(3R)-3-[[(2S)-2-[3-(diethylcarbamoylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid has a molecular weight of 488.52 g/mol, XLogP of 2.00, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(2S)-2-[3-(diethylcarbamoylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid is sourced from PubChem (CID 87922135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).