sodium (6R)-7-[[2-[carbamoyl-[2-(2-methylpropylamino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C26H28N11NaO7S2 — CID 88734184

IUPACsodium (6R)-7-[[2-[carbamoyl-[2-(2-methylpropylamino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(C)CNc1ncc(N(C(N)=O)C(C(=O)NC2C(=O)N3C(C(=O)[O-])=C(CSc4nn[nH]n4)CS[C@H]23)c2ccc(O)cc2)c(=O)[nH]1.[Na+]
InChIInChI=1S/C26H29N11O7S2.Na/c1-11(2)7-28-25-29-8-15(19(39)31-25)36(24(27)44)17(12-3-5-14(38)6-4-12)20(40)30-16-21(41)37-18(23(42)43)13(9-45-22(16)37)10-46-26-32-34-35-33-26;/h3-6,8,11,16-17,22,38H,7,9-10H2,1-2H3,(H2,27,44)(H,30,40)(H,42,43)(H2,28,29,31,39)(H,32,33,34,35);/q;+1/p-1/t16?,17?,22-;/m1./s1
InChIKeyKTRPYWPOKBDQEF-DWASHJODSA-M
MW693.70 g/mol
LogP-4.12
Rot. Bonds12

About sodium (6R)-7-[[2-[carbamoyl-[2-(2-methylpropylamino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6R)-7-[[2-[carbamoyl-[2-(2-methylpropylamino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88734184) has the molecular formula C26H28N11NaO7S2 and a molecular weight of 693.70 g/mol. Its IUPAC name is sodium (6R)-7-[[2-[carbamoyl-[2-(2-methylpropylamino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium (6R)-7-[[2-[carbamoyl-[2-(2-methylpropylamino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID88734184
Molecular FormulaC26H28N11NaO7S2
Molecular Weight693.70 g/mol
Exact Mass693.15
IUPAC Namesodium (6R)-7-[[2-[carbamoyl-[2-(2-methylpropylamino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(C)CNc1ncc(N(C(N)=O)C(C(=O)NC2C(=O)N3C(C(=O)[O-])=C(CSc4nn[nH]n4)CS[C@H]23)c2ccc(O)cc2)c(=O)[nH]1.[Na+]
InChIInChI=1S/C26H29N11O7S2.Na/c1-11(2)7-28-25-29-8-15(19(39)31-25)36(24(27)44)17(12-3-5-14(38)6-4-12)20(40)30-16-21(41)37-18(23(42)43)13(9-45-22(16)37)10-46-26-32-34-35-33-26;/h3-6,8,11,16-17,22,38H,7,9-10H2,1-2H3,(H2,27,44)(H,30,40)(H,42,43)(H2,28,29,31,39)(H,32,33,34,35);/q;+1/p-1/t16?,17?,22-;/m1./s1
InChIKeyKTRPYWPOKBDQEF-DWASHJODSA-M
XLogP-4.12
TPSA268.34 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500693.70
LogP ≤ 5-4.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze sodium (6R)-7-[[2-[carbamoyl-[2-(2-methylpropylamino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

sodium (6R)-7-[[2-[carbamoyl-[6-oxo-2-(prop-2-ynylamino)-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[[2-(dimethylamino)-3H-thiadiazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88734381
sodium (6S)-7-[[2-[carbamoyl-[2-(3-hydroxypropylamino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(2-formamido-3H-thiadiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70529511
sodium (6S)-7-[[2-[carbamoyl-[6-oxo-2-(4-sulfamoylanilino)-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70512328
sodium (6R)-7-[[2-[carbamoyl-[2-(cyclopentylamino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(2-methyl-3H-thiadiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70529448
sodium (6S)-7-[[2-[carbamoyl-[2-[(4-hydroxycyclohexyl)amino]-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70513034
sodium (6S)-7-[[2-[carbamoyl-[2-(4-methylsulfonylanilino)-6-oxo-1H-pyrimidin-5-yl]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-carboxylate
CID 70527204
sodium (6S)-7-[[2-[carbamoyl-[2-[4-(dimethylamino)anilino]-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70513993
(6R)-7-[[2-[carbamoyl-[2-(cyclopropylmethylamino)-6-oxo-1H-pyrimidin-5-yl]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 70529597
(6S)-7-[[2-[carbamoyl-[6-oxo-2-[(4-sulfamoylphenyl)methylamino]-1H-pyrimidin-5-yl]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 22819224
(6R)-7-[[2-[(2-acetamido-6-oxo-1H-pyrimidin-5-yl)-carbamoylamino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(2-methyl-3H-thiadiazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70528169
(6R)-7-[[2-[carbamoyl-[2-(cyclohexylamino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70527798
(6S)-7-[[2-[carbamoyl-[2-[4-(dimethylamino)anilino]-6-oxo-1H-pyrimidin-5-yl]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 56626081

Frequently Asked Questions

What is the IUPAC name of sodium (6R)-7-[[2-[carbamoyl-[2-(2-methylpropylamino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of sodium (6R)-7-[[2-[carbamoyl-[2-(2-methylpropylamino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88734184) is sodium (6R)-7-[[2-[carbamoyl-[2-(2-methylpropylamino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for sodium (6R)-7-[[2-[carbamoyl-[2-(2-methylpropylamino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for sodium (6R)-7-[[2-[carbamoyl-[2-(2-methylpropylamino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(C)CNc1ncc(N(C(N)=O)C(C(=O)NC2C(=O)N3C(C(=O)[O-])=C(CSc4nn[nH]n4)CS[C@H]23)c2ccc(O)cc2)c(=O)[nH]1.[Na+].
What is the InChIKey of sodium (6R)-7-[[2-[carbamoyl-[2-(2-methylpropylamino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is KTRPYWPOKBDQEF-DWASHJODSA-M. The full InChI is InChI=1S/C26H29N11O7S2.Na/c1-11(2)7-28-25-29-8-15(19(39)31-25)36(24(27)44)17(12-3-5-14(38)6-4-12)20(40)30-16-21(41)37-18(23(42)43)13(9-45-22(16)37)10-46-26-32-34-35-33-26;/h3-6,8,11,16-17,22,38H,7,9-10H2,1-2H3,(H2,27,44)(H,30,40)(H,42,43)(H2,28,29,31,39)(H,32,33,34,35);/q;+1/p-1/t16?,17?,22-;/m1./s1.
What are the key properties of sodium (6R)-7-[[2-[carbamoyl-[2-(2-methylpropylamino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
sodium (6R)-7-[[2-[carbamoyl-[2-(2-methylpropylamino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 693.70 g/mol, XLogP of -4.12, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (6R)-7-[[2-[carbamoyl-[2-(2-methylpropylamino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(2H-tetrazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88734184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).