(6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[(2R)-2-[(3-oxo-1,2-oxazolidine-2-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H22N8O7S2 — CID 151442206

IUPAC(6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[(2R)-2-[(3-oxo-1,2-oxazolidine-2-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)[C@H](NC(=O)N3OCCC3=O)c3ccccc3)[C@H]2SC1
InChIInChI=1S/C22H22N8O7S2/c1-28-22(25-26-27-28)39-10-12-9-38-19-15(18(33)29(19)16(12)20(34)35)23-17(32)14(11-5-3-2-4-6-11)24-21(36)30-13(31)7-8-37-30/h2-6,14-15,19H,7-10H2,1H3,(H,23,32)(H,24,36)(H,34,35)/t14-,15?,19-/m1/s1
InChIKeyPETHIOPVZVRSPO-NQUBZZJWSA-N
MW574.60 g/mol
LogP-0.34
Rot. Bonds8

About (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[(2R)-2-[(3-oxo-1,2-oxazolidine-2-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[(2R)-2-[(3-oxo-1,2-oxazolidine-2-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 151442206) has the molecular formula C22H22N8O7S2 and a molecular weight of 574.60 g/mol. Its IUPAC name is (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[(2R)-2-[(3-oxo-1,2-oxazolidine-2-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[(2R)-2-[(3-oxo-1,2-oxazolidine-2-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID151442206
Molecular FormulaC22H22N8O7S2
Molecular Weight574.60 g/mol
Exact Mass574.11
IUPAC Name(6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[(2R)-2-[(3-oxo-1,2-oxazolidine-2-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)[C@H](NC(=O)N3OCCC3=O)c3ccccc3)[C@H]2SC1
InChIInChI=1S/C22H22N8O7S2/c1-28-22(25-26-27-28)39-10-12-9-38-19-15(18(33)29(19)16(12)20(34)35)23-17(32)14(11-5-3-2-4-6-11)24-21(36)30-13(31)7-8-37-30/h2-6,14-15,19H,7-10H2,1H3,(H,23,32)(H,24,36)(H,34,35)/t14-,15?,19-/m1/s1
InChIKeyPETHIOPVZVRSPO-NQUBZZJWSA-N
XLogP-0.34
TPSA188.95 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.60
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[(2R)-2-[(3-oxo-1,2-oxazolidine-2-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-[(4-oxo-1,2,5-oxadiazole-3-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70548481
(6S)-7-[[2-[(2-methylsulfanyl-5-oxo-1,3,4-thiadiazine-4-carbonyl)amino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70548524
(6R,7R)-7-[[2-[[(1S,2R)-2-carboxycyclopropanecarbonyl]amino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 90678593
(6S)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-phenyl-2-(phenylcarbamoylcarbamoylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22812391
(6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-phenyl-2-(thiophene-2-carbonylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70548572
(7S)-7-[(2-hydroxy-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 118410309
(6S,7R)-7-[(2-hydroxy-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22814242
(6S)-7-[[2-(benzylcarbamoylcarbamoylamino)-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22812399
(6R)-7-[[2-[(2-hydroxybenzoyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70545073
(7S)-7-[[2-[[amino-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]amino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70622016
(6R)-7-[[2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88750937
(6S)-7-[[2-[[2-(furan-3-yl)-2-oxoethyl]carbamoylamino]-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22789869

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[(2R)-2-[(3-oxo-1,2-oxazolidine-2-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[(2R)-2-[(3-oxo-1,2-oxazolidine-2-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 151442206) is (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[(2R)-2-[(3-oxo-1,2-oxazolidine-2-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[(2R)-2-[(3-oxo-1,2-oxazolidine-2-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[(2R)-2-[(3-oxo-1,2-oxazolidine-2-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)[C@H](NC(=O)N3OCCC3=O)c3ccccc3)[C@H]2SC1.
What is the InChIKey of (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[(2R)-2-[(3-oxo-1,2-oxazolidine-2-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is PETHIOPVZVRSPO-NQUBZZJWSA-N. The full InChI is InChI=1S/C22H22N8O7S2/c1-28-22(25-26-27-28)39-10-12-9-38-19-15(18(33)29(19)16(12)20(34)35)23-17(32)14(11-5-3-2-4-6-11)24-21(36)30-13(31)7-8-37-30/h2-6,14-15,19H,7-10H2,1H3,(H,23,32)(H,24,36)(H,34,35)/t14-,15?,19-/m1/s1.
What are the key properties of (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[(2R)-2-[(3-oxo-1,2-oxazolidine-2-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[(2R)-2-[(3-oxo-1,2-oxazolidine-2-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 574.60 g/mol, XLogP of -0.34, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[(2R)-2-[(3-oxo-1,2-oxazolidine-2-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 151442206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).