sodium (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]-2-thiophen-3-ylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C25H20N5NaO8S2 — CID 70565888

IUPACsodium (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]-2-thiophen-3-ylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(NC(=O)c3c[nH]c4cccnc4c3=O)c3ccsc3)[C@H]2SC1.[Na+]
InChIInChI=1S/C25H21N5O8S2.Na/c1-11(31)38-8-13-10-40-24-18(23(35)30(24)19(13)25(36)37)29-22(34)16(12-4-6-39-9-12)28-21(33)14-7-27-15-3-2-5-26-17(15)20(14)32;/h2-7,9,16,18,24H,8,10H2,1H3,(H,27,32)(H,28,33)(H,29,34)(H,36,37);/q;+1/p-1/t16?,18-,24-;/m1./s1
InChIKeyFWHJOIWXWAFMSX-DOHNSJCKSA-M
MW605.59 g/mol
LogP-3.57
Rot. Bonds8

About sodium (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]-2-thiophen-3-ylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]-2-thiophen-3-ylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70565888) has the molecular formula C25H20N5NaO8S2 and a molecular weight of 605.59 g/mol. Its IUPAC name is sodium (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]-2-thiophen-3-ylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]-2-thiophen-3-ylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID70565888
Molecular FormulaC25H20N5NaO8S2
Molecular Weight605.59 g/mol
Exact Mass605.07
IUPAC Namesodium (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]-2-thiophen-3-ylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(NC(=O)c3c[nH]c4cccnc4c3=O)c3ccsc3)[C@H]2SC1.[Na+]
InChIInChI=1S/C25H21N5O8S2.Na/c1-11(31)38-8-13-10-40-24-18(23(35)30(24)19(13)25(36)37)29-22(34)16(12-4-6-39-9-12)28-21(33)14-7-27-15-3-2-5-26-17(15)20(14)32;/h2-7,9,16,18,24H,8,10H2,1H3,(H,27,32)(H,28,33)(H,29,34)(H,36,37);/q;+1/p-1/t16?,18-,24-;/m1./s1
InChIKeyFWHJOIWXWAFMSX-DOHNSJCKSA-M
XLogP-3.57
TPSA190.69 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.59
LogP ≤ 5-3.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze sodium (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]-2-thiophen-3-ylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate 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

(6R,7R)-3-(acetyloxymethyl)-7-[[2-(3,4-dihydroxyphenyl)-2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57172968
sodium (6S,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-7-[[2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]-2-phenylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70585188
sodium (6S,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-phenyl-2-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70513493
(6S)-7-[[2-(3-hydroxyphenyl)-2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]acetyl]amino]-8-oxo-3-(2H-triazole-4-carbothioyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54438120
disodium bis((6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)
CID 173420026
sodium 3-(acetyloxymethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23670477
(6R,7R)-3-(acetyloxymethyl)-7-[[2-(carbamoylamino)-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22807169
(7S)-3-(acetyloxymethyl)-7-[[2-(carbamoylamino)-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70625232
(6R,7R)-3-(acetyloxymethyl)-7-[[2-[(6-methoxy-4-oxo-1H-pyridine-3-carbonyl)amino]-2-(1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22818945
sodium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(2S)-2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23724841
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 25164111
(6R,7R)-3-(acetyloxymethyl)-7-[[2-[4-(hydroxymethyl)phenyl]-2-[(4-oxo-1H-pyridine-3-carbonyl)amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54417020

Frequently Asked Questions

What is the IUPAC name of sodium (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]-2-thiophen-3-ylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of sodium (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]-2-thiophen-3-ylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70565888) is sodium (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]-2-thiophen-3-ylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for sodium (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]-2-thiophen-3-ylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for sodium (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]-2-thiophen-3-ylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(NC(=O)c3c[nH]c4cccnc4c3=O)c3ccsc3)[C@H]2SC1.[Na+].
What is the InChIKey of sodium (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]-2-thiophen-3-ylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is FWHJOIWXWAFMSX-DOHNSJCKSA-M. The full InChI is InChI=1S/C25H21N5O8S2.Na/c1-11(31)38-8-13-10-40-24-18(23(35)30(24)19(13)25(36)37)29-22(34)16(12-4-6-39-9-12)28-21(33)14-7-27-15-3-2-5-26-17(15)20(14)32;/h2-7,9,16,18,24H,8,10H2,1H3,(H,27,32)(H,28,33)(H,29,34)(H,36,37);/q;+1/p-1/t16?,18-,24-;/m1./s1.
What are the key properties of sodium (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]-2-thiophen-3-ylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
sodium (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]-2-thiophen-3-ylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 605.59 g/mol, XLogP of -3.57, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-[(4-oxo-1H-1,5-naphthyridine-3-carbonyl)amino]-2-thiophen-3-ylacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70565888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).