(3S)-4-oxo-3-[[(2S)-2-[2-oxo-3-(pyridine-3-carbonylamino)-1-pyridinyl]butanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

C26H22F4N4O7 — CID 42602255

IUPAC(3S)-4-oxo-3-[[(2S)-2-[2-oxo-3-(pyridine-3-carbonylamino)-1-pyridinyl]butanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F)n1cccc(NC(=O)c2cccnc2)c1=O
InChIInChI=1S/C26H22F4N4O7/c1-2-18(34-8-4-6-16(26(34)40)32-24(38)13-5-3-7-31-11-13)25(39)33-17(10-20(36)37)19(35)12-41-23-21(29)14(27)9-15(28)22(23)30/h3-9,11,17-18H,2,10,12H2,1H3,(H,32,38)(H,33,39)(H,36,37)/t17-,18-/m0/s1
InChIKeyJYAOMNUSTFDKDW-ROUUACIJSA-N
MW578.48 g/mol
LogP2.61
Rot. Bonds12

About (3S)-4-oxo-3-[[(2S)-2-[2-oxo-3-(pyridine-3-carbonylamino)-1-pyridinyl]butanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

(3S)-4-oxo-3-[[(2S)-2-[2-oxo-3-(pyridine-3-carbonylamino)-1-pyridinyl]butanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 42602255) has the molecular formula C26H22F4N4O7 and a molecular weight of 578.48 g/mol. Its IUPAC name is (3S)-4-oxo-3-[[(2S)-2-[2-oxo-3-(pyridine-3-carbonylamino)-1-pyridinyl]butanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

Compound Name(3S)-4-oxo-3-[[(2S)-2-[2-oxo-3-(pyridine-3-carbonylamino)-1-pyridinyl]butanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
PubChem CID42602255
Molecular FormulaC26H22F4N4O7
Molecular Weight578.48 g/mol
Exact Mass578.14
IUPAC Name(3S)-4-oxo-3-[[(2S)-2-[2-oxo-3-(pyridine-3-carbonylamino)-1-pyridinyl]butanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F)n1cccc(NC(=O)c2cccnc2)c1=O
InChIInChI=1S/C26H22F4N4O7/c1-2-18(34-8-4-6-16(26(34)40)32-24(38)13-5-3-7-31-11-13)25(39)33-17(10-20(36)37)19(35)12-41-23-21(29)14(27)9-15(28)22(23)30/h3-9,11,17-18H,2,10,12H2,1H3,(H,32,38)(H,33,39)(H,36,37)/t17-,18-/m0/s1
InChIKeyJYAOMNUSTFDKDW-ROUUACIJSA-N
XLogP2.61
TPSA156.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.48
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-oxo-3-[[(2S)-2-[2-oxo-3-(pyridine-3-carbonylamino)-1-pyridinyl]butanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The IUPAC name of (3S)-4-oxo-3-[[(2S)-2-[2-oxo-3-(pyridine-3-carbonylamino)-1-pyridinyl]butanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 42602255) is (3S)-4-oxo-3-[[(2S)-2-[2-oxo-3-(pyridine-3-carbonylamino)-1-pyridinyl]butanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.
What is the SMILES notation for (3S)-4-oxo-3-[[(2S)-2-[2-oxo-3-(pyridine-3-carbonylamino)-1-pyridinyl]butanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The canonical SMILES for (3S)-4-oxo-3-[[(2S)-2-[2-oxo-3-(pyridine-3-carbonylamino)-1-pyridinyl]butanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is CC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F)n1cccc(NC(=O)c2cccnc2)c1=O.
What is the InChIKey of (3S)-4-oxo-3-[[(2S)-2-[2-oxo-3-(pyridine-3-carbonylamino)-1-pyridinyl]butanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The InChIKey is JYAOMNUSTFDKDW-ROUUACIJSA-N. The full InChI is InChI=1S/C26H22F4N4O7/c1-2-18(34-8-4-6-16(26(34)40)32-24(38)13-5-3-7-31-11-13)25(39)33-17(10-20(36)37)19(35)12-41-23-21(29)14(27)9-15(28)22(23)30/h3-9,11,17-18H,2,10,12H2,1H3,(H,32,38)(H,33,39)(H,36,37)/t17-,18-/m0/s1.
What are the key properties of (3S)-4-oxo-3-[[(2S)-2-[2-oxo-3-(pyridine-3-carbonylamino)-1-pyridinyl]butanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
(3S)-4-oxo-3-[[(2S)-2-[2-oxo-3-(pyridine-3-carbonylamino)-1-pyridinyl]butanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 578.48 g/mol, XLogP of 2.61, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-oxo-3-[[(2S)-2-[2-oxo-3-(pyridine-3-carbonylamino)-1-pyridinyl]butanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 42602255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).