(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

C27H29N11O7S2 — CID 70529597

IUPAC(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
SMILESCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(c3ccc(O)cc3)N(C(N)=O)c3cnc(NCC4CC4)[nH]c3=O)[C@H]2SC1
InChIInChI=1S/C27H29N11O7S2/c1-36-27(33-34-35-36)47-11-14-10-46-23-17(22(42)38(23)19(14)24(43)44)31-21(41)18(13-4-6-15(39)7-5-13)37(25(28)45)16-9-30-26(32-20(16)40)29-8-12-2-3-12/h4-7,9,12,17-18,23,39H,2-3,8,10-11H2,1H3,(H2,28,45)(H,31,41)(H,43,44)(H2,29,30,32,40)/t17?,18?,23-/m1/s1
InChIKeyFXAOUGPJOXUJNU-QPFKGPCDSA-N
MW683.73 g/mol
LogP-0.02
Rot. Bonds12

About (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

(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 (PubChem CID 70529597) has the molecular formula C27H29N11O7S2 and a molecular weight of 683.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70529597
Molecular FormulaC27H29N11O7S2
Molecular Weight683.73 g/mol
Exact Mass683.17
IUPAC Name(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
SMILESCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(c3ccc(O)cc3)N(C(N)=O)c3cnc(NCC4CC4)[nH]c3=O)[C@H]2SC1
InChIInChI=1S/C27H29N11O7S2/c1-36-27(33-34-35-36)47-11-14-10-46-23-17(22(42)38(23)19(14)24(43)44)31-21(41)18(13-4-6-15(39)7-5-13)37(25(28)45)16-9-30-26(32-20(16)40)29-8-12-2-3-12/h4-7,9,12,17-18,23,39H,2-3,8,10-11H2,1H3,(H2,28,45)(H,31,41)(H,43,44)(H2,29,30,32,40)/t17?,18?,23-/m1/s1
InChIKeyFXAOUGPJOXUJNU-QPFKGPCDSA-N
XLogP-0.02
TPSA254.65 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500683.73
LogP ≤ 5-0.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze (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 with MolForge

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Related Compounds

(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
(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
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
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
(6S)-7-[[2-[carbamoyl-[2-(4-chloroanilino)-6-oxo-1H-pyrimidin-5-yl]amino]-2-(furan-2-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22819276
(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
(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
(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,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
(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
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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(c3ccc(O)cc3)N(C(N)=O)c3cnc(NCC4CC4)[nH]c3=O)[C@H]2SC1.
What is the InChIKey of (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?
The InChIKey is FXAOUGPJOXUJNU-QPFKGPCDSA-N. The full InChI is InChI=1S/C27H29N11O7S2/c1-36-27(33-34-35-36)47-11-14-10-46-23-17(22(42)38(23)19(14)24(43)44)31-21(41)18(13-4-6-15(39)7-5-13)37(25(28)45)16-9-30-26(32-20(16)40)29-8-12-2-3-12/h4-7,9,12,17-18,23,39H,2-3,8,10-11H2,1H3,(H2,28,45)(H,31,41)(H,43,44)(H2,29,30,32,40)/t17?,18?,23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 683.73 g/mol, XLogP of -0.02, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70529597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).