(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

C27H28N10O8S2 — CID 70529376

About (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

(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 (PubChem CID 70529376) has the molecular formula C27H28N10O8S2 and a molecular weight of 684.72 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 70529376
• Molecular Formula: C27H28N10O8S2
• Molecular Weight: 684.72 g/mol
• Exact Mass: 684.15
• IUPAC Name: (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
• SMILES: CO[C@@]1(NC(=O)C(c2ccc(O)cc2)N(C(N)=O)c2cnc(C3CC3)[nH]c2=O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21
• InChI: InChI=1S/C27H28N10O8S2/c1-35-26(32-33-34-35)47-11-14-10-46-24-27(45-2,23(43)37(24)18(14)22(41)42)31-21(40)17(12-5-7-15(38)8-6-12)36(25(28)44)16-9-29-19(13-3-4-13)30-20(16)39/h5-9,13,17,24,38H,3-4,10-11H2,1-2H3,(H2,28,44)(H,31,40)(H,41,42)(H,29,30,39)/t17?,24-,27+/m1/s1
• InChIKey: VRSYFAWIFBIXHH-OEJJGJSNSA-N
• XLogP: 0.01
• TPSA: 251.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.72
LogP ≤ 5	0.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CO[C@@]1(NC(=O)C(c2ccc(O)cc2)N(C(N)=O)c2cnc(C3CC3)[nH]c2=O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21.

What is the InChIKey of (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?

The InChIKey is VRSYFAWIFBIXHH-OEJJGJSNSA-N. The full InChI is InChI=1S/C27H28N10O8S2/c1-35-26(32-33-34-35)47-11-14-10-46-24-27(45-2,23(43)37(24)18(14)22(41)42)31-21(40)17(12-5-7-15(38)8-6-12)36(25(28)44)16-9-29-19(13-3-4-13)30-20(16)39/h5-9,13,17,24,38H,3-4,10-11H2,1-2H3,(H2,28,44)(H,31,40)(H,41,42)(H,29,30,39)/t17?,24-,27+/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 684.72 g/mol, XLogP of 0.01, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 70529376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).