(6R)-7-[[2-[carbamoyl-(2-cyclopropyl-6-oxo-1H-pyrimidin-5-yl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C24H24N6O7S — CID 70527702

IUPAC(6R)-7-[[2-[carbamoyl-(2-cyclopropyl-6-oxo-1H-pyrimidin-5-yl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(c3ccc(O)cc3)N(C(N)=O)c3cnc(C4CC4)[nH]c3=O)[C@H]2SC1
InChIInChI=1S/C24H24N6O7S/c1-10-9-38-22-15(21(34)30(22)16(10)23(35)36)27-20(33)17(11-4-6-13(31)7-5-11)29(24(25)37)14-8-26-18(12-2-3-12)28-19(14)32/h4-8,12,15,17,22,31H,2-3,9H2,1H3,(H2,25,37)(H,27,33)(H,35,36)(H,26,28,32)/t15?,17?,22-/m1/s1
InChIKeyHGHLAMWHSILJJJ-SGHZUCRHSA-N
MW540.56 g/mol
LogP0.74
Rot. Bonds7

About (6R)-7-[[2-[carbamoyl-(2-cyclopropyl-6-oxo-1H-pyrimidin-5-yl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[2-[carbamoyl-(2-cyclopropyl-6-oxo-1H-pyrimidin-5-yl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70527702) has the molecular formula C24H24N6O7S and a molecular weight of 540.56 g/mol. Its IUPAC name is (6R)-7-[[2-[carbamoyl-(2-cyclopropyl-6-oxo-1H-pyrimidin-5-yl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-[[2-[carbamoyl-(2-cyclopropyl-6-oxo-1H-pyrimidin-5-yl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID70527702
Molecular FormulaC24H24N6O7S
Molecular Weight540.56 g/mol
Exact Mass540.14
IUPAC Name(6R)-7-[[2-[carbamoyl-(2-cyclopropyl-6-oxo-1H-pyrimidin-5-yl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(c3ccc(O)cc3)N(C(N)=O)c3cnc(C4CC4)[nH]c3=O)[C@H]2SC1
InChIInChI=1S/C24H24N6O7S/c1-10-9-38-22-15(21(34)30(22)16(10)23(35)36)27-20(33)17(11-4-6-13(31)7-5-11)29(24(25)37)14-8-26-18(12-2-3-12)28-19(14)32/h4-8,12,15,17,22,31H,2-3,9H2,1H3,(H2,25,37)(H,27,33)(H,35,36)(H,26,28,32)/t15?,17?,22-/m1/s1
InChIKeyHGHLAMWHSILJJJ-SGHZUCRHSA-N
XLogP0.74
TPSA199.02 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.56
LogP ≤ 50.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (6R)-7-[[2-[carbamoyl-(2-cyclopropyl-6-oxo-1H-pyrimidin-5-yl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-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)-3-(acetyloxymethyl)-7-[[2-[carbamoyl-[2-[(4-hydroxycyclohexyl)amino]-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22819256
2,2-dimethylpropanoyloxymethyl (6S)-7-[[2-[carbamoyl-(2-cyclopropyl-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 70511559
(6S)-3-(acetyloxymethyl)-7-[[2-[carbamoyl-[2-(4-chloroanilino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22819226
(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
(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
(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,7R)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate
CID 5282501
(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
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
(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
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
(6R,7S)-7-[[2-[carbamoyl-(2-cyclopropyl-6-oxo-1H-pyrimidin-5-yl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70529376

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-[carbamoyl-(2-cyclopropyl-6-oxo-1H-pyrimidin-5-yl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R)-7-[[2-[carbamoyl-(2-cyclopropyl-6-oxo-1H-pyrimidin-5-yl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70527702) is (6R)-7-[[2-[carbamoyl-(2-cyclopropyl-6-oxo-1H-pyrimidin-5-yl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R)-7-[[2-[carbamoyl-(2-cyclopropyl-6-oxo-1H-pyrimidin-5-yl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R)-7-[[2-[carbamoyl-(2-cyclopropyl-6-oxo-1H-pyrimidin-5-yl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(c3ccc(O)cc3)N(C(N)=O)c3cnc(C4CC4)[nH]c3=O)[C@H]2SC1.
What is the InChIKey of (6R)-7-[[2-[carbamoyl-(2-cyclopropyl-6-oxo-1H-pyrimidin-5-yl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is HGHLAMWHSILJJJ-SGHZUCRHSA-N. The full InChI is InChI=1S/C24H24N6O7S/c1-10-9-38-22-15(21(34)30(22)16(10)23(35)36)27-20(33)17(11-4-6-13(31)7-5-11)29(24(25)37)14-8-26-18(12-2-3-12)28-19(14)32/h4-8,12,15,17,22,31H,2-3,9H2,1H3,(H2,25,37)(H,27,33)(H,35,36)(H,26,28,32)/t15?,17?,22-/m1/s1.
What are the key properties of (6R)-7-[[2-[carbamoyl-(2-cyclopropyl-6-oxo-1H-pyrimidin-5-yl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R)-7-[[2-[carbamoyl-(2-cyclopropyl-6-oxo-1H-pyrimidin-5-yl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 540.56 g/mol, XLogP of 0.74, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-[[2-[carbamoyl-(2-cyclopropyl-6-oxo-1H-pyrimidin-5-yl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70527702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).