1-acetyloxyethyl (6S)-7-[[2-hydroxy-2-[2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]phenyl]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

C31H37N5O10S3 — CID 18604014

About 1-acetyloxyethyl (6S)-7-[[2-hydroxy-2-[2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]phenyl]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

1-acetyloxyethyl (6S)-7-[[2-hydroxy-2-[2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]phenyl]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 (PubChem CID 18604014) has the molecular formula C31H37N5O10S3 and a molecular weight of 735.86 g/mol. Its IUPAC name is 1-acetyloxyethyl (6S)-7-[[2-hydroxy-2-[2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]phenyl]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.

Molecular Properties

• Compound Name: 1-acetyloxyethyl (6S)-7-[[2-hydroxy-2-[2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]phenyl]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
• PubChem CID: 18604014
• Molecular Formula: C31H37N5O10S3
• Molecular Weight: 735.86 g/mol
• Exact Mass: 735.17
• IUPAC Name: 1-acetyloxyethyl (6S)-7-[[2-hydroxy-2-[2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]phenyl]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
• SMILES: CC(=O)OC(C)OC(=O)C1=C(CSc2nnc(C)s2)CS[C@H]2C(NC(=O)C(O)c3ccccc3C(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)N12
• InChI: InChI=1S/C31H37N5O10S3/c1-14(32-29(43)46-31(5,6)7)23(38)19-10-8-9-11-20(19)24(39)25(40)33-21-26(41)36-22(28(42)45-17(4)44-16(3)37)18(12-47-27(21)36)13-48-30-35-34-15(2)49-30/h8-11,14,17,21,24,27,39H,12-13H2,1-7H3,(H,32,43)(H,33,40)/t14-,17?,21?,24?,27-/m0/s1
• InChIKey: PNFJCENEJXEQGQ-RTKYRMOZSA-N
• XLogP: 2.87
• TPSA: 203.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.86
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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 1-acetyloxyethyl (6S)-7-[[2-hydroxy-2-[2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]phenyl]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?

The IUPAC name of 1-acetyloxyethyl (6S)-7-[[2-hydroxy-2-[2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]phenyl]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 18604014) is 1-acetyloxyethyl (6S)-7-[[2-hydroxy-2-[2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]phenyl]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.

What is the SMILES notation for 1-acetyloxyethyl (6S)-7-[[2-hydroxy-2-[2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]phenyl]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?

The canonical SMILES for 1-acetyloxyethyl (6S)-7-[[2-hydroxy-2-[2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]phenyl]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 is CC(=O)OC(C)OC(=O)C1=C(CSc2nnc(C)s2)CS[C@H]2C(NC(=O)C(O)c3ccccc3C(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)N12.

What is the InChIKey of 1-acetyloxyethyl (6S)-7-[[2-hydroxy-2-[2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]phenyl]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?

The InChIKey is PNFJCENEJXEQGQ-RTKYRMOZSA-N. The full InChI is InChI=1S/C31H37N5O10S3/c1-14(32-29(43)46-31(5,6)7)23(38)19-10-8-9-11-20(19)24(39)25(40)33-21-26(41)36-22(28(42)45-17(4)44-16(3)37)18(12-47-27(21)36)13-48-30-35-34-15(2)49-30/h8-11,14,17,21,24,27,39H,12-13H2,1-7H3,(H,32,43)(H,33,40)/t14-,17?,21?,24?,27-/m0/s1.

What are the key properties of 1-acetyloxyethyl (6S)-7-[[2-hydroxy-2-[2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]phenyl]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?

1-acetyloxyethyl (6S)-7-[[2-hydroxy-2-[2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]phenyl]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 has a molecular weight of 735.86 g/mol, XLogP of 2.87, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyloxyethyl (6S)-7-[[2-hydroxy-2-[2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]phenyl]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 is sourced from PubChem (CID 18604014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).