(6R)-7-[[(2R)-2-amino-2-phenylacetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C25H23Cl2N7O4S2 — CID 150142641

IUPAC(6R)-7-[[(2R)-2-amino-2-phenylacetyl]-[(2,4-dichlorophenyl)methyl]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(N(Cc3ccc(Cl)cc3Cl)C(=O)[C@H](N)c3ccccc3)[C@H]2SC1
InChIInChI=1S/C25H23Cl2N7O4S2/c1-32-25(29-30-31-32)40-12-15-11-39-23-20(22(36)34(23)19(15)24(37)38)33(10-14-7-8-16(26)9-17(14)27)21(35)18(28)13-5-3-2-4-6-13/h2-9,18,20,23H,10-12,28H2,1H3,(H,37,38)/t18-,20?,23-/m1/s1
InChIKeyFDPIFOSQIBYBHO-ZBOFDPRTSA-N
MW620.54 g/mol
LogP2.96
Rot. Bonds9

About (6R)-7-[[(2R)-2-amino-2-phenylacetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[(2R)-2-amino-2-phenylacetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 150142641) has the molecular formula C25H23Cl2N7O4S2 and a molecular weight of 620.54 g/mol. Its IUPAC name is (6R)-7-[[(2R)-2-amino-2-phenylacetyl]-[(2,4-dichlorophenyl)methyl]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)-7-[[(2R)-2-amino-2-phenylacetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID150142641
Molecular FormulaC25H23Cl2N7O4S2
Molecular Weight620.54 g/mol
Exact Mass619.06
IUPAC Name(6R)-7-[[(2R)-2-amino-2-phenylacetyl]-[(2,4-dichlorophenyl)methyl]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(N(Cc3ccc(Cl)cc3Cl)C(=O)[C@H](N)c3ccccc3)[C@H]2SC1
InChIInChI=1S/C25H23Cl2N7O4S2/c1-32-25(29-30-31-32)40-12-15-11-39-23-20(22(36)34(23)19(15)24(37)38)33(10-14-7-8-16(26)9-17(14)27)21(35)18(28)13-5-3-2-4-6-13/h2-9,18,20,23H,10-12,28H2,1H3,(H,37,38)/t18-,20?,23-/m1/s1
InChIKeyFDPIFOSQIBYBHO-ZBOFDPRTSA-N
XLogP2.96
TPSA147.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.54
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (6R)-7-[[(2R)-2-amino-2-phenylacetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(6S)-7-[[6-[4-[acetyl-[(2R)-2-aminopropanoyl]amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl-[2-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 54301726
(6S)-7-[[6-[4-[acetyl-[(2S)-4-propanoyloxypyrrolidine-2-carbonyl]amino]phenyl]-2-oxo-1H-pyridin-3-yl]methyl-(2-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 70517305
(6S)-7-amino-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22795250
(6S,7R)-7-[acetyl(bromo)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88743066
(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
(6R,7R)-7-[(2-amino-2-phenylacetyl)amino]-7-formamido-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88653318
(6R,7R)-7-hydroxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70587172
(6S)-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22789893
(6S,7R)-7-[[(2R)-2-formyloxy-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 51397054
benzhydryl (6S,7R)-7-amino-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54502915
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)-7-[[(2R)-2-amino-2-phenylacetyl]-[(2,4-dichlorophenyl)methyl]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)-7-[[(2R)-2-amino-2-phenylacetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 150142641) is (6R)-7-[[(2R)-2-amino-2-phenylacetyl]-[(2,4-dichlorophenyl)methyl]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)-7-[[(2R)-2-amino-2-phenylacetyl]-[(2,4-dichlorophenyl)methyl]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)-7-[[(2R)-2-amino-2-phenylacetyl]-[(2,4-dichlorophenyl)methyl]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(N(Cc3ccc(Cl)cc3Cl)C(=O)[C@H](N)c3ccccc3)[C@H]2SC1.
What is the InChIKey of (6R)-7-[[(2R)-2-amino-2-phenylacetyl]-[(2,4-dichlorophenyl)methyl]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 FDPIFOSQIBYBHO-ZBOFDPRTSA-N. The full InChI is InChI=1S/C25H23Cl2N7O4S2/c1-32-25(29-30-31-32)40-12-15-11-39-23-20(22(36)34(23)19(15)24(37)38)33(10-14-7-8-16(26)9-17(14)27)21(35)18(28)13-5-3-2-4-6-13/h2-9,18,20,23H,10-12,28H2,1H3,(H,37,38)/t18-,20?,23-/m1/s1.
What are the key properties of (6R)-7-[[(2R)-2-amino-2-phenylacetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R)-7-[[(2R)-2-amino-2-phenylacetyl]-[(2,4-dichlorophenyl)methyl]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 620.54 g/mol, XLogP of 2.96, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-[[(2R)-2-amino-2-phenylacetyl]-[(2,4-dichlorophenyl)methyl]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 150142641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).