[(2S)-2-amino-3-methylbutanoyl]oxymethyl 4-[[(2S,5R)-6-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate

C26H43N5O12S — CID 146454740

About [(2S)-2-amino-3-methylbutanoyl]oxymethyl 4-[[(2S,5R)-6-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate

[(2S)-2-amino-3-methylbutanoyl]oxymethyl 4-[[(2S,5R)-6-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 146454740) has the molecular formula C26H43N5O12S and a molecular weight of 649.72 g/mol. Its IUPAC name is [(2S)-2-amino-3-methylbutanoyl]oxymethyl 4-[[(2S,5R)-6-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2S)-2-amino-3-methylbutanoyl]oxymethyl 4-[[(2S,5R)-6-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate
• PubChem CID: 146454740
• Molecular Formula: C26H43N5O12S
• Molecular Weight: 649.72 g/mol
• Exact Mass: 649.26
• IUPAC Name: [(2S)-2-amino-3-methylbutanoyl]oxymethyl 4-[[(2S,5R)-6-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate
• SMILES: CCOC(=O)C(C)(C)COS(=O)(=O)ON1C(=O)N2C[C@H]1CC[C@H]2C(=O)NC1CCN(C(=O)OCOC(=O)[C@@H](N)C(C)C)CC1
• InChI: InChI=1S/C26H43N5O12S/c1-6-39-23(34)26(4,5)14-42-44(37,38)43-31-18-7-8-19(30(13-18)24(31)35)21(32)28-17-9-11-29(12-10-17)25(36)41-15-40-22(33)20(27)16(2)3/h16-20H,6-15,27H2,1-5H3,(H,28,32)/t18-,19+,20+/m1/s1
• InChIKey: AAOOXACWJNBZND-AABGKKOBSA-N
• XLogP: 0.24
• TPSA: 213.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.72
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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 [(2S)-2-amino-3-methylbutanoyl]oxymethyl 4-[[(2S,5R)-6-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate?

The IUPAC name of [(2S)-2-amino-3-methylbutanoyl]oxymethyl 4-[[(2S,5R)-6-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate (CID 146454740) is [(2S)-2-amino-3-methylbutanoyl]oxymethyl 4-[[(2S,5R)-6-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate.

What is the SMILES notation for [(2S)-2-amino-3-methylbutanoyl]oxymethyl 4-[[(2S,5R)-6-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate?

The canonical SMILES for [(2S)-2-amino-3-methylbutanoyl]oxymethyl 4-[[(2S,5R)-6-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate is CCOC(=O)C(C)(C)COS(=O)(=O)ON1C(=O)N2C[C@H]1CC[C@H]2C(=O)NC1CCN(C(=O)OCOC(=O)[C@@H](N)C(C)C)CC1.

What is the InChIKey of [(2S)-2-amino-3-methylbutanoyl]oxymethyl 4-[[(2S,5R)-6-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate?

The InChIKey is AAOOXACWJNBZND-AABGKKOBSA-N. The full InChI is InChI=1S/C26H43N5O12S/c1-6-39-23(34)26(4,5)14-42-44(37,38)43-31-18-7-8-19(30(13-18)24(31)35)21(32)28-17-9-11-29(12-10-17)25(36)41-15-40-22(33)20(27)16(2)3/h16-20H,6-15,27H2,1-5H3,(H,28,32)/t18-,19+,20+/m1/s1.

What are the key properties of [(2S)-2-amino-3-methylbutanoyl]oxymethyl 4-[[(2S,5R)-6-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate?

[(2S)-2-amino-3-methylbutanoyl]oxymethyl 4-[[(2S,5R)-6-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 649.72 g/mol, XLogP of 0.24, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-amino-3-methylbutanoyl]oxymethyl 4-[[(2S,5R)-6-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 146454740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).