tert-butyl 6-[(3S,5R)-5-[2-[[(2S)-2-amino-3-(3-methylphenyl)sulfonyloxy-3-oxopropyl]amino]-2-oxoethyl]-1,2-oxazolidin-3-yl]-2-carbamimidoylpyridine-3-carboxylate

C26H34N6O8S — CID 54264450

IUPACtert-butyl 6-[(3S,5R)-5-[2-[[(2S)-2-amino-3-(3-methylphenyl)sulfonyloxy-3-oxopropyl]amino]-2-oxoethyl]-1,2-oxazolidin-3-yl]-2-carbamimidoylpyridine-3-carboxylate
SMILES[H]/N=C(\N)c1nc([C@@H]2C[C@H](CC(=O)NC[C@H](N)C(=O)OS(=O)(=O)c3cccc(C)c3)ON2)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C26H34N6O8S/c1-14-6-5-7-16(10-14)41(36,37)40-25(35)18(27)13-30-21(33)12-15-11-20(32-39-15)19-9-8-17(22(31-19)23(28)29)24(34)38-26(2,3)4/h5-10,15,18,20,32H,11-13,27H2,1-4H3,(H3,28,29)(H,30,33)/t15-,18+,20+/m1/s1
InChIKeyRFTWUZSOOUDEOH-BPAFIMBUSA-N
MW590.66 g/mol
LogP0.73
Rot. Bonds10

About tert-butyl 6-[(3S,5R)-5-[2-[[(2S)-2-amino-3-(3-methylphenyl)sulfonyloxy-3-oxopropyl]amino]-2-oxoethyl]-1,2-oxazolidin-3-yl]-2-carbamimidoylpyridine-3-carboxylate

tert-butyl 6-[(3S,5R)-5-[2-[[(2S)-2-amino-3-(3-methylphenyl)sulfonyloxy-3-oxopropyl]amino]-2-oxoethyl]-1,2-oxazolidin-3-yl]-2-carbamimidoylpyridine-3-carboxylate (PubChem CID 54264450) has the molecular formula C26H34N6O8S and a molecular weight of 590.66 g/mol. Its IUPAC name is tert-butyl 6-[(3S,5R)-5-[2-[[(2S)-2-amino-3-(3-methylphenyl)sulfonyloxy-3-oxopropyl]amino]-2-oxoethyl]-1,2-oxazolidin-3-yl]-2-carbamimidoylpyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[(3S,5R)-5-[2-[[(2S)-2-amino-3-(3-methylphenyl)sulfonyloxy-3-oxopropyl]amino]-2-oxoethyl]-1,2-oxazolidin-3-yl]-2-carbamimidoylpyridine-3-carboxylate
PubChem CID54264450
Molecular FormulaC26H34N6O8S
Molecular Weight590.66 g/mol
Exact Mass590.22
IUPAC Nametert-butyl 6-[(3S,5R)-5-[2-[[(2S)-2-amino-3-(3-methylphenyl)sulfonyloxy-3-oxopropyl]amino]-2-oxoethyl]-1,2-oxazolidin-3-yl]-2-carbamimidoylpyridine-3-carboxylate
SMILES[H]/N=C(\N)c1nc([C@@H]2C[C@H](CC(=O)NC[C@H](N)C(=O)OS(=O)(=O)c3cccc(C)c3)ON2)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C26H34N6O8S/c1-14-6-5-7-16(10-14)41(36,37)40-25(35)18(27)13-30-21(33)12-15-11-20(32-39-15)19-9-8-17(22(31-19)23(28)29)24(34)38-26(2,3)4/h5-10,15,18,20,32H,11-13,27H2,1-4H3,(H3,28,29)(H,30,33)/t15-,18+,20+/m1/s1
InChIKeyRFTWUZSOOUDEOH-BPAFIMBUSA-N
XLogP0.73
TPSA225.88 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.66
LogP ≤ 50.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(3S,5R)-5-[2-[[(2S)-2-amino-3-(3-methylphenyl)sulfonyloxy-3-oxopropyl]amino]-2-oxoethyl]-1,2-oxazolidin-3-yl]-2-carbamimidoylpyridine-3-carboxylate?
The IUPAC name of tert-butyl 6-[(3S,5R)-5-[2-[[(2S)-2-amino-3-(3-methylphenyl)sulfonyloxy-3-oxopropyl]amino]-2-oxoethyl]-1,2-oxazolidin-3-yl]-2-carbamimidoylpyridine-3-carboxylate (CID 54264450) is tert-butyl 6-[(3S,5R)-5-[2-[[(2S)-2-amino-3-(3-methylphenyl)sulfonyloxy-3-oxopropyl]amino]-2-oxoethyl]-1,2-oxazolidin-3-yl]-2-carbamimidoylpyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 6-[(3S,5R)-5-[2-[[(2S)-2-amino-3-(3-methylphenyl)sulfonyloxy-3-oxopropyl]amino]-2-oxoethyl]-1,2-oxazolidin-3-yl]-2-carbamimidoylpyridine-3-carboxylate?
The canonical SMILES for tert-butyl 6-[(3S,5R)-5-[2-[[(2S)-2-amino-3-(3-methylphenyl)sulfonyloxy-3-oxopropyl]amino]-2-oxoethyl]-1,2-oxazolidin-3-yl]-2-carbamimidoylpyridine-3-carboxylate is [H]/N=C(\N)c1nc([C@@H]2C[C@H](CC(=O)NC[C@H](N)C(=O)OS(=O)(=O)c3cccc(C)c3)ON2)ccc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-[(3S,5R)-5-[2-[[(2S)-2-amino-3-(3-methylphenyl)sulfonyloxy-3-oxopropyl]amino]-2-oxoethyl]-1,2-oxazolidin-3-yl]-2-carbamimidoylpyridine-3-carboxylate?
The InChIKey is RFTWUZSOOUDEOH-BPAFIMBUSA-N. The full InChI is InChI=1S/C26H34N6O8S/c1-14-6-5-7-16(10-14)41(36,37)40-25(35)18(27)13-30-21(33)12-15-11-20(32-39-15)19-9-8-17(22(31-19)23(28)29)24(34)38-26(2,3)4/h5-10,15,18,20,32H,11-13,27H2,1-4H3,(H3,28,29)(H,30,33)/t15-,18+,20+/m1/s1.
What are the key properties of tert-butyl 6-[(3S,5R)-5-[2-[[(2S)-2-amino-3-(3-methylphenyl)sulfonyloxy-3-oxopropyl]amino]-2-oxoethyl]-1,2-oxazolidin-3-yl]-2-carbamimidoylpyridine-3-carboxylate?
tert-butyl 6-[(3S,5R)-5-[2-[[(2S)-2-amino-3-(3-methylphenyl)sulfonyloxy-3-oxopropyl]amino]-2-oxoethyl]-1,2-oxazolidin-3-yl]-2-carbamimidoylpyridine-3-carboxylate has a molecular weight of 590.66 g/mol, XLogP of 0.73, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(3S,5R)-5-[2-[[(2S)-2-amino-3-(3-methylphenyl)sulfonyloxy-3-oxopropyl]amino]-2-oxoethyl]-1,2-oxazolidin-3-yl]-2-carbamimidoylpyridine-3-carboxylate is sourced from PubChem (CID 54264450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).