(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[[[2-oxo-2-(pyridin-3-ylamino)ethyl]amino]methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C23H24N4O5 — CID 58844693

IUPAC(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[[[2-oxo-2-(pyridin-3-ylamino)ethyl]amino]methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc(CNCC(=O)Nc4cccnc4)cc3)C[C@H]12
InChIInChI=1S/C23H24N4O5/c1-13(28)20-18-9-17(21(23(31)32)27(18)22(20)30)15-6-4-14(5-7-15)10-25-12-19(29)26-16-3-2-8-24-11-16/h2-8,11,13,18,20,25,28H,9-10,12H2,1H3,(H,26,29)(H,31,32)/t13-,18-,20-/m1/s1
InChIKeyXENCMZRLXBIGTJ-CFSSXQINSA-N
MW436.47 g/mol
LogP1.22
Rot. Bonds8

About (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[[[2-oxo-2-(pyridin-3-ylamino)ethyl]amino]methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[[[2-oxo-2-(pyridin-3-ylamino)ethyl]amino]methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 58844693) has the molecular formula C23H24N4O5 and a molecular weight of 436.47 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[[[2-oxo-2-(pyridin-3-ylamino)ethyl]amino]methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[[[2-oxo-2-(pyridin-3-ylamino)ethyl]amino]methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID58844693
Molecular FormulaC23H24N4O5
Molecular Weight436.47 g/mol
Exact Mass436.17
IUPAC Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[[[2-oxo-2-(pyridin-3-ylamino)ethyl]amino]methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc(CNCC(=O)Nc4cccnc4)cc3)C[C@H]12
InChIInChI=1S/C23H24N4O5/c1-13(28)20-18-9-17(21(23(31)32)27(18)22(20)30)15-6-4-14(5-7-15)10-25-12-19(29)26-16-3-2-8-24-11-16/h2-8,11,13,18,20,25,28H,9-10,12H2,1H3,(H,26,29)(H,31,32)/t13-,18-,20-/m1/s1
InChIKeyXENCMZRLXBIGTJ-CFSSXQINSA-N
XLogP1.22
TPSA131.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[[[2-oxo-2-(pyridin-3-ylamino)ethyl]amino]methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[[[2-oxo-2-(pyridin-3-ylamino)ethyl]amino]methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[[[2-oxo-2-(pyridin-3-ylamino)ethyl]amino]methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 58844693) is (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[[[2-oxo-2-(pyridin-3-ylamino)ethyl]amino]methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[[[2-oxo-2-(pyridin-3-ylamino)ethyl]amino]methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[[[2-oxo-2-(pyridin-3-ylamino)ethyl]amino]methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc(CNCC(=O)Nc4cccnc4)cc3)C[C@H]12.
What is the InChIKey of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[[[2-oxo-2-(pyridin-3-ylamino)ethyl]amino]methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is XENCMZRLXBIGTJ-CFSSXQINSA-N. The full InChI is InChI=1S/C23H24N4O5/c1-13(28)20-18-9-17(21(23(31)32)27(18)22(20)30)15-6-4-14(5-7-15)10-25-12-19(29)26-16-3-2-8-24-11-16/h2-8,11,13,18,20,25,28H,9-10,12H2,1H3,(H,26,29)(H,31,32)/t13-,18-,20-/m1/s1.
What are the key properties of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[[[2-oxo-2-(pyridin-3-ylamino)ethyl]amino]methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[[[2-oxo-2-(pyridin-3-ylamino)ethyl]amino]methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 436.47 g/mol, XLogP of 1.22, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[[[2-oxo-2-(pyridin-3-ylamino)ethyl]amino]methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 58844693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).