(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

C31H32N12O7S2 — CID 56626081

About (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

(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 (PubChem CID 56626081) has the molecular formula C31H32N12O7S2 and a molecular weight of 748.81 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 56626081
• Molecular Formula: C31H32N12O7S2
• Molecular Weight: 748.81 g/mol
• Exact Mass: 748.20
• IUPAC Name: (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
• SMILES: CN(C)c1ccc(Nc2ncc(N(C(N)=O)C(C(=O)NC3C(=O)N4C(C(=O)O)=C(CSc5nnnn5C)CS[C@@H]34)c3ccc(O)cc3)c(=O)[nH]2)cc1
• InChI: InChI=1S/C31H32N12O7S2/c1-40(2)18-8-6-17(7-9-18)34-30-33-12-20(24(45)36-30)42(29(32)50)22(15-4-10-19(44)11-5-15)25(46)35-21-26(47)43-23(28(48)49)16(13-51-27(21)43)14-52-31-37-38-39-41(31)3/h4-12,21-22,27,44H,13-14H2,1-3H3,(H2,32,50)(H,35,46)(H,48,49)(H2,33,34,36,45)/t21?,22?,27-/m0/s1
• InChIKey: DGKXOMFBOZEODU-SRDVKXRDSA-N
• XLogP: 0.97
• TPSA: 257.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	748.81
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CN(C)c1ccc(Nc2ncc(N(C(N)=O)C(C(=O)NC3C(=O)N4C(C(=O)O)=C(CSc5nnnn5C)CS[C@@H]34)c3ccc(O)cc3)c(=O)[nH]2)cc1.

What is the InChIKey of (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?

The InChIKey is DGKXOMFBOZEODU-SRDVKXRDSA-N. The full InChI is InChI=1S/C31H32N12O7S2/c1-40(2)18-8-6-17(7-9-18)34-30-33-12-20(24(45)36-30)42(29(32)50)22(15-4-10-19(44)11-5-15)25(46)35-21-26(47)43-23(28(48)49)16(13-51-27(21)43)14-52-31-37-38-39-41(31)3/h4-12,21-22,27,44H,13-14H2,1-3H3,(H2,32,50)(H,35,46)(H,48,49)(H2,33,34,36,45)/t21?,22?,27-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 748.81 g/mol, XLogP of 0.97, 12 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 56626081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).