N-[(7R)-7-hydroxy-2-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(4-hydroxyphenyl)-3-oxopropanamide

C19H20N6O6S — CID 89279460

IUPACN-[(7R)-7-hydroxy-2-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(4-hydroxyphenyl)-3-oxopropanamide
SMILESCC1=C(CSc2nnnn2C)COC2N1C(=O)[C@@]2(O)NC(=O)C(C=O)c1ccc(O)cc1
InChIInChI=1S/C19H20N6O6S/c1-10-12(9-32-18-21-22-23-24(18)2)8-31-17-19(30,16(29)25(10)17)20-15(28)14(7-26)11-3-5-13(27)6-4-11/h3-7,14,17,27,30H,8-9H2,1-2H3,(H,20,28)/t14?,17?,19-/m0/s1
InChIKeyCMKYLOJYTWEFGN-YVNUBYTISA-N
MW460.47 g/mol
LogP-0.73
Rot. Bonds7

About N-[(7R)-7-hydroxy-2-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(4-hydroxyphenyl)-3-oxopropanamide

N-[(7R)-7-hydroxy-2-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(4-hydroxyphenyl)-3-oxopropanamide (PubChem CID 89279460) has the molecular formula C19H20N6O6S and a molecular weight of 460.47 g/mol. Its IUPAC name is N-[(7R)-7-hydroxy-2-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(4-hydroxyphenyl)-3-oxopropanamide.

Molecular Properties

Compound NameN-[(7R)-7-hydroxy-2-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(4-hydroxyphenyl)-3-oxopropanamide
PubChem CID89279460
Molecular FormulaC19H20N6O6S
Molecular Weight460.47 g/mol
Exact Mass460.12
IUPAC NameN-[(7R)-7-hydroxy-2-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(4-hydroxyphenyl)-3-oxopropanamide
SMILESCC1=C(CSc2nnnn2C)COC2N1C(=O)[C@@]2(O)NC(=O)C(C=O)c1ccc(O)cc1
InChIInChI=1S/C19H20N6O6S/c1-10-12(9-32-18-21-22-23-24(18)2)8-31-17-19(30,16(29)25(10)17)20-15(28)14(7-26)11-3-5-13(27)6-4-11/h3-7,14,17,27,30H,8-9H2,1-2H3,(H,20,28)/t14?,17?,19-/m0/s1
InChIKeyCMKYLOJYTWEFGN-YVNUBYTISA-N
XLogP-0.73
TPSA159.77 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.47
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

disodium;(6R,7R)-7-[[(2R)-2-carboxy-2-(4-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 126961459
(6R,7R)-7-[[(2R)-2-carboxylato-2-(4-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 24776147
disodium;(6R,7R)-7-[[2-carboxy-2-(4-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 123132519
CID 131856875
CID 131856875
disodium;(6R,7R)-7-[[2-carboxy-2-(4-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
CID 173013044
disodium;(6R,7R)-7-[[(2S)-2-carboxylato-2-(4-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 71608281
sodium 7-[[2-carboxy-2-(4-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 133109347
(6R,7S)-7-[[3-carboxy-2-(4-hydroxyphenyl)propanoyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 58877415
(6R,7R)-7-[[2-carboxy-2-(4-methoxyphenyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 170455396
(6S,7S)-7-[[2-carboxy-2-(4-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22811105
(7R)-7-amino-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 170687553
benzhydryl (6R,7R)-7-[[3-benzhydryloxy-2-(4-hydroxyphenyl)-3-oxopropanoyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131711762

Frequently Asked Questions

What is the IUPAC name of N-[(7R)-7-hydroxy-2-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(4-hydroxyphenyl)-3-oxopropanamide?
The IUPAC name of N-[(7R)-7-hydroxy-2-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(4-hydroxyphenyl)-3-oxopropanamide (CID 89279460) is N-[(7R)-7-hydroxy-2-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(4-hydroxyphenyl)-3-oxopropanamide.
What is the SMILES notation for N-[(7R)-7-hydroxy-2-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(4-hydroxyphenyl)-3-oxopropanamide?
The canonical SMILES for N-[(7R)-7-hydroxy-2-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(4-hydroxyphenyl)-3-oxopropanamide is CC1=C(CSc2nnnn2C)COC2N1C(=O)[C@@]2(O)NC(=O)C(C=O)c1ccc(O)cc1.
What is the InChIKey of N-[(7R)-7-hydroxy-2-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(4-hydroxyphenyl)-3-oxopropanamide?
The InChIKey is CMKYLOJYTWEFGN-YVNUBYTISA-N. The full InChI is InChI=1S/C19H20N6O6S/c1-10-12(9-32-18-21-22-23-24(18)2)8-31-17-19(30,16(29)25(10)17)20-15(28)14(7-26)11-3-5-13(27)6-4-11/h3-7,14,17,27,30H,8-9H2,1-2H3,(H,20,28)/t14?,17?,19-/m0/s1.
What are the key properties of N-[(7R)-7-hydroxy-2-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(4-hydroxyphenyl)-3-oxopropanamide?
N-[(7R)-7-hydroxy-2-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(4-hydroxyphenyl)-3-oxopropanamide has a molecular weight of 460.47 g/mol, XLogP of -0.73, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7R)-7-hydroxy-2-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(4-hydroxyphenyl)-3-oxopropanamide is sourced from PubChem (CID 89279460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).