(6R)-3-[[1-[2-[carboxymethyl(methyl)amino]ethyl]tetrazol-5-yl]sulfanylmethyl]-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H25N7O7S2 — CID 151013474

IUPAC(6R)-3-[[1-[2-[carboxymethyl(methyl)amino]ethyl]tetrazol-5-yl]sulfanylmethyl]-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCN(CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)[C@H](O)c3ccccc3)[C@H]2SC1)CC(=O)O
InChIInChI=1S/C22H25N7O7S2/c1-27(9-14(30)31)7-8-28-22(24-25-26-28)38-11-13-10-37-20-15(19(34)29(20)16(13)21(35)36)23-18(33)17(32)12-5-3-2-4-6-12/h2-6,15,17,20,32H,7-11H2,1H3,(H,23,33)(H,30,31)(H,35,36)/t15?,17-,20-/m1/s1
InChIKeyLWOTYTQYXKINTA-LQRGHNGLSA-N
MW563.62 g/mol
LogP-0.75
Rot. Bonds12

About (6R)-3-[[1-[2-[carboxymethyl(methyl)amino]ethyl]tetrazol-5-yl]sulfanylmethyl]-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-[[1-[2-[carboxymethyl(methyl)amino]ethyl]tetrazol-5-yl]sulfanylmethyl]-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 151013474) has the molecular formula C22H25N7O7S2 and a molecular weight of 563.62 g/mol. Its IUPAC name is (6R)-3-[[1-[2-[carboxymethyl(methyl)amino]ethyl]tetrazol-5-yl]sulfanylmethyl]-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-3-[[1-[2-[carboxymethyl(methyl)amino]ethyl]tetrazol-5-yl]sulfanylmethyl]-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID151013474
Molecular FormulaC22H25N7O7S2
Molecular Weight563.62 g/mol
Exact Mass563.13
IUPAC Name(6R)-3-[[1-[2-[carboxymethyl(methyl)amino]ethyl]tetrazol-5-yl]sulfanylmethyl]-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCN(CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)[C@H](O)c3ccccc3)[C@H]2SC1)CC(=O)O
InChIInChI=1S/C22H25N7O7S2/c1-27(9-14(30)31)7-8-28-22(24-25-26-28)38-11-13-10-37-20-15(19(34)29(20)16(13)21(35)36)23-18(33)17(32)12-5-3-2-4-6-12/h2-6,15,17,20,32H,7-11H2,1H3,(H,23,33)(H,30,31)(H,35,36)/t15?,17-,20-/m1/s1
InChIKeyLWOTYTQYXKINTA-LQRGHNGLSA-N
XLogP-0.75
TPSA191.08 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.62
LogP ≤ 5-0.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (6R)-3-[[1-[2-[carboxymethyl(methyl)amino]ethyl]tetrazol-5-yl]sulfanylmethyl]-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-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,7R)-7-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131700420
(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
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
N,N'-dicyclopentylethane-1,2-diamine;7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 11563950
lithium (6R,7R)-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 90669796
sodium (6R)-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-carboxylate
CID 70591752
(6R,7R)-7-[[(2R)-2-hydroxy-2-(2-hydroxyphenyl)acetyl]amino]-8-oxo-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 170456269
dipotassium bis((6R)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2R)-2-hydroxy-2-(3-methylphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)
CID 162136522
(6R)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70570264
(6R,7R)-8-oxo-7-[[(2R)-2-phenyl-2-sulfooxyacetyl]amino]-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 170455458
(6R)-7-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-[[1-(2-carboxyethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 150921657

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[[1-[2-[carboxymethyl(methyl)amino]ethyl]tetrazol-5-yl]sulfanylmethyl]-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R)-3-[[1-[2-[carboxymethyl(methyl)amino]ethyl]tetrazol-5-yl]sulfanylmethyl]-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 151013474) is (6R)-3-[[1-[2-[carboxymethyl(methyl)amino]ethyl]tetrazol-5-yl]sulfanylmethyl]-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R)-3-[[1-[2-[carboxymethyl(methyl)amino]ethyl]tetrazol-5-yl]sulfanylmethyl]-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R)-3-[[1-[2-[carboxymethyl(methyl)amino]ethyl]tetrazol-5-yl]sulfanylmethyl]-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CN(CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)[C@H](O)c3ccccc3)[C@H]2SC1)CC(=O)O.
What is the InChIKey of (6R)-3-[[1-[2-[carboxymethyl(methyl)amino]ethyl]tetrazol-5-yl]sulfanylmethyl]-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is LWOTYTQYXKINTA-LQRGHNGLSA-N. The full InChI is InChI=1S/C22H25N7O7S2/c1-27(9-14(30)31)7-8-28-22(24-25-26-28)38-11-13-10-37-20-15(19(34)29(20)16(13)21(35)36)23-18(33)17(32)12-5-3-2-4-6-12/h2-6,15,17,20,32H,7-11H2,1H3,(H,23,33)(H,30,31)(H,35,36)/t15?,17-,20-/m1/s1.
What are the key properties of (6R)-3-[[1-[2-[carboxymethyl(methyl)amino]ethyl]tetrazol-5-yl]sulfanylmethyl]-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R)-3-[[1-[2-[carboxymethyl(methyl)amino]ethyl]tetrazol-5-yl]sulfanylmethyl]-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 563.62 g/mol, XLogP of -0.75, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-[[1-[2-[carboxymethyl(methyl)amino]ethyl]tetrazol-5-yl]sulfanylmethyl]-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 151013474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).