sodium (6R,7R)-3-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C26H25N4NaO6S3 — CID 23689275

IUPACsodium (6R,7R)-3-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCN(C)c1cccc2c(S(=O)(=O)NCC3=C(C(=O)[O-])N4C(=O)[C@@H](NC(=O)Cc5cccs5)[C@H]4SC3)cccc12.[Na+]
InChIInChI=1S/C26H26N4O6S3.Na/c1-29(2)19-9-3-8-18-17(19)7-4-10-20(18)39(35,36)27-13-15-14-38-25-22(24(32)30(25)23(15)26(33)34)28-21(31)12-16-6-5-11-37-16;/h3-11,22,25,27H,12-14H2,1-2H3,(H,28,31)(H,33,34);/q;+1/p-1/t22-,25-;/m1./s1
InChIKeyBZQWDGWNCKYCHR-DYNCTKRQSA-M
MW608.70 g/mol
LogP-2.10
Rot. Bonds9

About sodium (6R,7R)-3-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6R,7R)-3-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 23689275) has the molecular formula C26H25N4NaO6S3 and a molecular weight of 608.70 g/mol. Its IUPAC name is sodium (6R,7R)-3-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium (6R,7R)-3-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID23689275
Molecular FormulaC26H25N4NaO6S3
Molecular Weight608.70 g/mol
Exact Mass608.08
IUPAC Namesodium (6R,7R)-3-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCN(C)c1cccc2c(S(=O)(=O)NCC3=C(C(=O)[O-])N4C(=O)[C@@H](NC(=O)Cc5cccs5)[C@H]4SC3)cccc12.[Na+]
InChIInChI=1S/C26H26N4O6S3.Na/c1-29(2)19-9-3-8-18-17(19)7-4-10-20(18)39(35,36)27-13-15-14-38-25-22(24(32)30(25)23(15)26(33)34)28-21(31)12-16-6-5-11-37-16;/h3-11,22,25,27H,12-14H2,1-2H3,(H,28,31)(H,33,34);/q;+1/p-1/t22-,25-;/m1./s1
InChIKeyBZQWDGWNCKYCHR-DYNCTKRQSA-M
XLogP-2.10
TPSA138.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.70
LogP ≤ 5-2.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze sodium (6R,7R)-3-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 2670
sodium (6S)-3-(2-carboxyethenyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70638945
(6R,7R)-3-[(4-carbamoyl-1,2-dihydropyridin-1-ium-1-yl)methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 163145401
(6R)-3-(fluoromethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70533516
(6R)-3-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70511700
tert-butyl (6R)-3-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70606550
(6R,7R)-3-(2-methylpropyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl iodide
CID 156566336
(6R,7R)-3-(ethoxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131710127
(6S)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22793888
(6R)-3-(butanoyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70603417
(6R,7R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylic acid
CID 22873249
ethyl (6R,7R)-3-(iodomethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 154980024

Frequently Asked Questions

What is the IUPAC name of sodium (6R,7R)-3-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of sodium (6R,7R)-3-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 23689275) is sodium (6R,7R)-3-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for sodium (6R,7R)-3-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for sodium (6R,7R)-3-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CN(C)c1cccc2c(S(=O)(=O)NCC3=C(C(=O)[O-])N4C(=O)[C@@H](NC(=O)Cc5cccs5)[C@H]4SC3)cccc12.[Na+].
What is the InChIKey of sodium (6R,7R)-3-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is BZQWDGWNCKYCHR-DYNCTKRQSA-M. The full InChI is InChI=1S/C26H26N4O6S3.Na/c1-29(2)19-9-3-8-18-17(19)7-4-10-20(18)39(35,36)27-13-15-14-38-25-22(24(32)30(25)23(15)26(33)34)28-21(31)12-16-6-5-11-37-16;/h3-11,22,25,27H,12-14H2,1-2H3,(H,28,31)(H,33,34);/q;+1/p-1/t22-,25-;/m1./s1.
What are the key properties of sodium (6R,7R)-3-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
sodium (6R,7R)-3-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 608.70 g/mol, XLogP of -2.10, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (6R,7R)-3-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 23689275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).