(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

C23H23N7O7S2 — CID 90678593

IUPAC(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
SMILESCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(NC(=O)[C@H]3C[C@H]3C(=O)O)c3ccccc3)[C@H]2SC1
InChIInChI=1S/C23H23N7O7S2/c1-29-23(26-27-28-29)39-9-11-8-38-20-15(19(33)30(20)16(11)22(36)37)25-18(32)14(10-5-3-2-4-6-10)24-17(31)12-7-13(12)21(34)35/h2-6,12-15,20H,7-9H2,1H3,(H,24,31)(H,25,32)(H,34,35)(H,36,37)/t12-,13+,14?,15+,20+/m0/s1
InChIKeyTUTQHDBOIZFFDB-GFWUZKQZSA-N
MW573.61 g/mol
LogP-0.38
Rot. Bonds10

About (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

(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 (PubChem CID 90678593) has the molecular formula C23H23N7O7S2 and a molecular weight of 573.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90678593
Molecular FormulaC23H23N7O7S2
Molecular Weight573.61 g/mol
Exact Mass573.11
IUPAC Name(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
SMILESCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(NC(=O)[C@H]3C[C@H]3C(=O)O)c3ccccc3)[C@H]2SC1
InChIInChI=1S/C23H23N7O7S2/c1-29-23(26-27-28-29)39-9-11-8-38-20-15(19(33)30(20)16(11)22(36)37)25-18(32)14(10-5-3-2-4-6-10)24-17(31)12-7-13(12)21(34)35/h2-6,12-15,20H,7-9H2,1H3,(H,24,31)(H,25,32)(H,34,35)(H,36,37)/t12-,13+,14?,15+,20+/m0/s1
InChIKeyTUTQHDBOIZFFDB-GFWUZKQZSA-N
XLogP-0.38
TPSA196.71 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.61
LogP ≤ 5-0.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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
(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)-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-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
(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
(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)-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
sodium;(6R,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;acetate
CID 175430907

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(NC(=O)[C@H]3C[C@H]3C(=O)O)c3ccccc3)[C@H]2SC1.
What is the InChIKey of (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?
The InChIKey is TUTQHDBOIZFFDB-GFWUZKQZSA-N. The full InChI is InChI=1S/C23H23N7O7S2/c1-29-23(26-27-28-29)39-9-11-8-38-20-15(19(33)30(20)16(11)22(36)37)25-18(32)14(10-5-3-2-4-6-10)24-17(31)12-7-13(12)21(34)35/h2-6,12-15,20H,7-9H2,1H3,(H,24,31)(H,25,32)(H,34,35)(H,36,37)/t12-,13+,14?,15+,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 573.61 g/mol, XLogP of -0.38, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90678593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).