disodium;(6S,7R)-7-[[(2R)-2-[4-[[(2R)-2-amino-2-carboxylatoethoxy]carbonylamino]phenyl]-2-[(2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C26H27N11Na2O10S2 — CID 70508717

IUPACdisodium;(6S,7R)-7-[[(2R)-2-[4-[[(2R)-2-amino-2-carboxylatoethoxy]carbonylamino]phenyl]-2-[(2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccc(NC(=O)OC[C@@H](N)C(=O)[O-])cc3)[C@@H]2SC1.[Na+].[Na+]
InChIInChI=1S/C26H29N11O10S2.2Na/c1-35-25(32-33-34-35)49-10-12-9-48-20-16(19(39)37(20)17(12)22(42)43)30-18(38)15(31-24(45)36-7-6-28-23(36)44)11-2-4-13(5-3-11)29-26(46)47-8-14(27)21(40)41;;/h2-5,14-16,20H,6-10,27H2,1H3,(H,28,44)(H,29,46)(H,30,38)(H,31,45)(H,40,41)(H,42,43);;/q;2*+1/p-2/t14-,15-,16-,20+;;/m1../s1
InChIKeyWYCINWUPTIXWEB-VZRISIQASA-L
MW763.68 g/mol
LogP-10.18
Rot. Bonds12

About disodium;(6S,7R)-7-[[(2R)-2-[4-[[(2R)-2-amino-2-carboxylatoethoxy]carbonylamino]phenyl]-2-[(2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

disodium;(6S,7R)-7-[[(2R)-2-[4-[[(2R)-2-amino-2-carboxylatoethoxy]carbonylamino]phenyl]-2-[(2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70508717) has the molecular formula C26H27N11Na2O10S2 and a molecular weight of 763.68 g/mol. Its IUPAC name is disodium;(6S,7R)-7-[[(2R)-2-[4-[[(2R)-2-amino-2-carboxylatoethoxy]carbonylamino]phenyl]-2-[(2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namedisodium;(6S,7R)-7-[[(2R)-2-[4-[[(2R)-2-amino-2-carboxylatoethoxy]carbonylamino]phenyl]-2-[(2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID70508717
Molecular FormulaC26H27N11Na2O10S2
Molecular Weight763.68 g/mol
Exact Mass763.12
IUPAC Namedisodium;(6S,7R)-7-[[(2R)-2-[4-[[(2R)-2-amino-2-carboxylatoethoxy]carbonylamino]phenyl]-2-[(2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccc(NC(=O)OC[C@@H](N)C(=O)[O-])cc3)[C@@H]2SC1.[Na+].[Na+]
InChIInChI=1S/C26H29N11O10S2.2Na/c1-35-25(32-33-34-35)49-10-12-9-48-20-16(19(39)37(20)17(12)22(42)43)30-18(38)15(31-24(45)36-7-6-28-23(36)44)11-2-4-13(5-3-11)29-26(46)47-8-14(27)21(40)41;;/h2-5,14-16,20H,6-10,27H2,1H3,(H,28,44)(H,29,46)(H,30,38)(H,31,45)(H,40,41)(H,42,43);;/q;2*+1/p-2/t14-,15-,16-,20+;;/m1../s1
InChIKeyWYCINWUPTIXWEB-VZRISIQASA-L
XLogP-10.18
TPSA299.06 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.68
LogP ≤ 5-10.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Analyze disodium;(6S,7R)-7-[[(2R)-2-[4-[[(2R)-2-amino-2-carboxylatoethoxy]carbonylamino]phenyl]-2-[(2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-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

Frequently Asked Questions

What is the IUPAC name of disodium;(6S,7R)-7-[[(2R)-2-[4-[[(2R)-2-amino-2-carboxylatoethoxy]carbonylamino]phenyl]-2-[(2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of disodium;(6S,7R)-7-[[(2R)-2-[4-[[(2R)-2-amino-2-carboxylatoethoxy]carbonylamino]phenyl]-2-[(2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70508717) is disodium;(6S,7R)-7-[[(2R)-2-[4-[[(2R)-2-amino-2-carboxylatoethoxy]carbonylamino]phenyl]-2-[(2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for disodium;(6S,7R)-7-[[(2R)-2-[4-[[(2R)-2-amino-2-carboxylatoethoxy]carbonylamino]phenyl]-2-[(2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for disodium;(6S,7R)-7-[[(2R)-2-[4-[[(2R)-2-amino-2-carboxylatoethoxy]carbonylamino]phenyl]-2-[(2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Cn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccc(NC(=O)OC[C@@H](N)C(=O)[O-])cc3)[C@@H]2SC1.[Na+].[Na+].
What is the InChIKey of disodium;(6S,7R)-7-[[(2R)-2-[4-[[(2R)-2-amino-2-carboxylatoethoxy]carbonylamino]phenyl]-2-[(2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is WYCINWUPTIXWEB-VZRISIQASA-L. The full InChI is InChI=1S/C26H29N11O10S2.2Na/c1-35-25(32-33-34-35)49-10-12-9-48-20-16(19(39)37(20)17(12)22(42)43)30-18(38)15(31-24(45)36-7-6-28-23(36)44)11-2-4-13(5-3-11)29-26(46)47-8-14(27)21(40)41;;/h2-5,14-16,20H,6-10,27H2,1H3,(H,28,44)(H,29,46)(H,30,38)(H,31,45)(H,40,41)(H,42,43);;/q;2*+1/p-2/t14-,15-,16-,20+;;/m1../s1.
What are the key properties of disodium;(6S,7R)-7-[[(2R)-2-[4-[[(2R)-2-amino-2-carboxylatoethoxy]carbonylamino]phenyl]-2-[(2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
disodium;(6S,7R)-7-[[(2R)-2-[4-[[(2R)-2-amino-2-carboxylatoethoxy]carbonylamino]phenyl]-2-[(2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 763.68 g/mol, XLogP of -10.18, 12 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(6S,7R)-7-[[(2R)-2-[4-[[(2R)-2-amino-2-carboxylatoethoxy]carbonylamino]phenyl]-2-[(2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70508717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).