(3S)-5-fluoro-4-oxo-3-[[(2S)-2-[2-oxo-3-(phenylcarbamoylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]pentanoic acid

C26H25FN4O6 — CID 87115229

IUPAC(3S)-5-fluoro-4-oxo-3-[[(2S)-2-[2-oxo-3-(phenylcarbamoylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]pentanoic acid
SMILESO=C(O)C[C@H](NC(=O)[C@H](Cc1ccccc1)n1cccc(NC(=O)Nc2ccccc2)c1=O)C(=O)CF
InChIInChI=1S/C26H25FN4O6/c27-16-22(32)20(15-23(33)34)29-24(35)21(14-17-8-3-1-4-9-17)31-13-7-12-19(25(31)36)30-26(37)28-18-10-5-2-6-11-18/h1-13,20-21H,14-16H2,(H,29,35)(H,33,34)(H2,28,30,37)/t20-,21-/m0/s1
InChIKeyPOKUVKQPVYRCIF-SFTDATJTSA-N
MW508.51 g/mol
LogP2.77
Rot. Bonds11

About (3S)-5-fluoro-4-oxo-3-[[(2S)-2-[2-oxo-3-(phenylcarbamoylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]pentanoic acid

(3S)-5-fluoro-4-oxo-3-[[(2S)-2-[2-oxo-3-(phenylcarbamoylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]pentanoic acid (PubChem CID 87115229) has the molecular formula C26H25FN4O6 and a molecular weight of 508.51 g/mol. Its IUPAC name is (3S)-5-fluoro-4-oxo-3-[[(2S)-2-[2-oxo-3-(phenylcarbamoylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(3S)-5-fluoro-4-oxo-3-[[(2S)-2-[2-oxo-3-(phenylcarbamoylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]pentanoic acid
PubChem CID87115229
Molecular FormulaC26H25FN4O6
Molecular Weight508.51 g/mol
Exact Mass508.18
IUPAC Name(3S)-5-fluoro-4-oxo-3-[[(2S)-2-[2-oxo-3-(phenylcarbamoylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]pentanoic acid
SMILESO=C(O)C[C@H](NC(=O)[C@H](Cc1ccccc1)n1cccc(NC(=O)Nc2ccccc2)c1=O)C(=O)CF
InChIInChI=1S/C26H25FN4O6/c27-16-22(32)20(15-23(33)34)29-24(35)21(14-17-8-3-1-4-9-17)31-13-7-12-19(25(31)36)30-26(37)28-18-10-5-2-6-11-18/h1-13,20-21H,14-16H2,(H,29,35)(H,33,34)(H2,28,30,37)/t20-,21-/m0/s1
InChIKeyPOKUVKQPVYRCIF-SFTDATJTSA-N
XLogP2.77
TPSA146.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.51
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

(3R)-3-[[(2S)-2-[3-(diethylcarbamoylamino)-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid
CID 87922135
(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
(3S)-3-[[(2S)-2-(3-benzamido-2-oxo-1-pyridinyl)-4-phenylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid
CID 87115222
3-[2-(3-benzamido-2-oxo-1-pyridinyl)butanoylamino]-5-fluoro-4-oxopentanoic acid
CID 72958408
3-[[(2S)-2-(3-benzamido-2-oxo-1-pyridinyl)-3-thiophen-2-ylpropanoyl]amino]-5-fluoro-4-oxopentanoic acid
CID 11720249
(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
(3S)-3-[[(2S)-2-[3-(2-methylpropanoylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 42602170
3-[2-[3-[(2-methoxyacetyl)amino]-2-oxo-1-pyridinyl]butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 72759071

Frequently Asked Questions

What is the IUPAC name of (3S)-5-fluoro-4-oxo-3-[[(2S)-2-[2-oxo-3-(phenylcarbamoylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]pentanoic acid?
The IUPAC name of (3S)-5-fluoro-4-oxo-3-[[(2S)-2-[2-oxo-3-(phenylcarbamoylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]pentanoic acid (CID 87115229) is (3S)-5-fluoro-4-oxo-3-[[(2S)-2-[2-oxo-3-(phenylcarbamoylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]pentanoic acid.
What is the SMILES notation for (3S)-5-fluoro-4-oxo-3-[[(2S)-2-[2-oxo-3-(phenylcarbamoylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]pentanoic acid?
The canonical SMILES for (3S)-5-fluoro-4-oxo-3-[[(2S)-2-[2-oxo-3-(phenylcarbamoylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]pentanoic acid is O=C(O)C[C@H](NC(=O)[C@H](Cc1ccccc1)n1cccc(NC(=O)Nc2ccccc2)c1=O)C(=O)CF.
What is the InChIKey of (3S)-5-fluoro-4-oxo-3-[[(2S)-2-[2-oxo-3-(phenylcarbamoylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]pentanoic acid?
The InChIKey is POKUVKQPVYRCIF-SFTDATJTSA-N. The full InChI is InChI=1S/C26H25FN4O6/c27-16-22(32)20(15-23(33)34)29-24(35)21(14-17-8-3-1-4-9-17)31-13-7-12-19(25(31)36)30-26(37)28-18-10-5-2-6-11-18/h1-13,20-21H,14-16H2,(H,29,35)(H,33,34)(H2,28,30,37)/t20-,21-/m0/s1.
What are the key properties of (3S)-5-fluoro-4-oxo-3-[[(2S)-2-[2-oxo-3-(phenylcarbamoylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]pentanoic acid?
(3S)-5-fluoro-4-oxo-3-[[(2S)-2-[2-oxo-3-(phenylcarbamoylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]pentanoic acid has a molecular weight of 508.51 g/mol, XLogP of 2.77, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-fluoro-4-oxo-3-[[(2S)-2-[2-oxo-3-(phenylcarbamoylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]pentanoic acid is sourced from PubChem (CID 87115229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).