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

C25H28F4N4O7 — CID 11296078

IUPAC3-[[(2S)-2-[3-(diethylcarbamoylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESCC[C@@H](C(=O)NC(CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F)n1cccc(NC(=O)N(CC)CC)c1=O
InChIInChI=1S/C25H28F4N4O7/c1-4-17(33-9-7-8-15(24(33)38)31-25(39)32(5-2)6-3)23(37)30-16(11-19(35)36)18(34)12-40-22-20(28)13(26)10-14(27)21(22)29/h7-10,16-17H,4-6,11-12H2,1-3H3,(H,30,37)(H,31,39)(H,35,36)/t16?,17-/m0/s1
InChIKeyPJUZUWZWUSYYAV-DJNXLDHESA-N
MW572.51 g/mol
LogP2.84
Rot. Bonds13

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

3-[[(2S)-2-[3-(diethylcarbamoylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 11296078) has the molecular formula C25H28F4N4O7 and a molecular weight of 572.51 g/mol. Its IUPAC name is 3-[[(2S)-2-[3-(diethylcarbamoylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-[3-(diethylcarbamoylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
PubChem CID11296078
Molecular FormulaC25H28F4N4O7
Molecular Weight572.51 g/mol
Exact Mass572.19
IUPAC Name3-[[(2S)-2-[3-(diethylcarbamoylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESCC[C@@H](C(=O)NC(CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F)n1cccc(NC(=O)N(CC)CC)c1=O
InChIInChI=1S/C25H28F4N4O7/c1-4-17(33-9-7-8-15(24(33)38)31-25(39)32(5-2)6-3)23(37)30-16(11-19(35)36)18(34)12-40-22-20(28)13(26)10-14(27)21(22)29/h7-10,16-17H,4-6,11-12H2,1-3H3,(H,30,37)(H,31,39)(H,35,36)/t16?,17-/m0/s1
InChIKeyPJUZUWZWUSYYAV-DJNXLDHESA-N
XLogP2.84
TPSA147.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.51
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 3-[[(2S)-2-[3-(diethylcarbamoylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The IUPAC name of 3-[[(2S)-2-[3-(diethylcarbamoylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 11296078) is 3-[[(2S)-2-[3-(diethylcarbamoylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.
What is the SMILES notation for 3-[[(2S)-2-[3-(diethylcarbamoylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The canonical SMILES for 3-[[(2S)-2-[3-(diethylcarbamoylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is CC[C@@H](C(=O)NC(CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F)n1cccc(NC(=O)N(CC)CC)c1=O.
What is the InChIKey of 3-[[(2S)-2-[3-(diethylcarbamoylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The InChIKey is PJUZUWZWUSYYAV-DJNXLDHESA-N. The full InChI is InChI=1S/C25H28F4N4O7/c1-4-17(33-9-7-8-15(24(33)38)31-25(39)32(5-2)6-3)23(37)30-16(11-19(35)36)18(34)12-40-22-20(28)13(26)10-14(27)21(22)29/h7-10,16-17H,4-6,11-12H2,1-3H3,(H,30,37)(H,31,39)(H,35,36)/t16?,17-/m0/s1.
What are the key properties of 3-[[(2S)-2-[3-(diethylcarbamoylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
3-[[(2S)-2-[3-(diethylcarbamoylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 572.51 g/mol, XLogP of 2.84, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-[3-(diethylcarbamoylamino)-2-oxo-1-pyridinyl]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 11296078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).