[2-methyl-1-(3-methylbutanoyloxy)propyl] (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C₂₇H₃₉N₉O₆S₃ — CID 18602995

About [2-methyl-1-(3-methylbutanoyloxy)propyl] (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

[2-methyl-1-(3-methylbutanoyloxy)propyl] (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 18602995) has the molecular formula C₂₇H₃₉N₉O₆S₃ and a molecular weight of 681.87 g/mol. Its IUPAC name is [2-methyl-1-(3-methylbutanoyloxy)propyl] (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: [2-methyl-1-(3-methylbutanoyloxy)propyl] (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 18602995
• Molecular Formula: C₂₇H₃₉N₉O₆S₃
• Molecular Weight: 681.87 g/mol
• Exact Mass: 681.22
• IUPAC Name: [2-methyl-1-(3-methylbutanoyloxy)propyl] (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(C)CC(=O)OC(OC(=O)C1=C(CSc2nnnn2CCN(C)C)CS[C@H]2[C@H](NC(=O)Cc3csc(N)n3)C(=O)N12)C(C)C
• InChI: InChI=1S/C27H39N9O6S3/c1-14(2)9-19(38)41-25(15(3)4)42-24(40)21-16(12-45-27-31-32-33-35(27)8-7-34(5)6)11-43-23-20(22(39)36(21)23)30-18(37)10-17-13-44-26(28)29-17/h13-15,20,23,25H,7-12H2,1-6H3,(H2,28,29)(H,30,37)/t20-,23+,25?/m1/s1
• InChIKey: ZQJWUNLRIIGWDS-HHDGPCQCSA-N
• XLogP: 1.38
• TPSA: 187.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.87
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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 [2-methyl-1-(3-methylbutanoyloxy)propyl] (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of [2-methyl-1-(3-methylbutanoyloxy)propyl] (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 18602995) is [2-methyl-1-(3-methylbutanoyloxy)propyl] (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for [2-methyl-1-(3-methylbutanoyloxy)propyl] (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for [2-methyl-1-(3-methylbutanoyloxy)propyl] (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(C)CC(=O)OC(OC(=O)C1=C(CSc2nnnn2CCN(C)C)CS[C@H]2[C@H](NC(=O)Cc3csc(N)n3)C(=O)N12)C(C)C.

What is the InChIKey of [2-methyl-1-(3-methylbutanoyloxy)propyl] (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is ZQJWUNLRIIGWDS-HHDGPCQCSA-N. The full InChI is InChI=1S/C27H39N9O6S3/c1-14(2)9-19(38)41-25(15(3)4)42-24(40)21-16(12-45-27-31-32-33-35(27)8-7-34(5)6)11-43-23-20(22(39)36(21)23)30-18(37)10-17-13-44-26(28)29-17/h13-15,20,23,25H,7-12H2,1-6H3,(H2,28,29)(H,30,37)/t20-,23+,25?/m1/s1.

What are the key properties of [2-methyl-1-(3-methylbutanoyloxy)propyl] (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

[2-methyl-1-(3-methylbutanoyloxy)propyl] (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 681.87 g/mol, XLogP of 1.38, 15 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methyl-1-(3-methylbutanoyloxy)propyl] (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 18602995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 18602995 — identifiers, structure, computed properties (public domain)

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