1-butan-2-yloxycarbonyloxyethyl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C22H29N5O9S2 — CID 88659444

IUPAC1-butan-2-yloxycarbonyloxyethyl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCCC(C)OC(=O)OC(C)OC(=O)C1=C(COC)CS[C@H]2C(NC(=O)C(=NOC)c3csc(N)n3)C(=O)N12
InChIInChI=1S/C22H29N5O9S2/c1-6-10(2)34-22(31)36-11(3)35-20(30)16-12(7-32-4)8-37-19-15(18(29)27(16)19)25-17(28)14(26-33-5)13-9-38-21(23)24-13/h9-11,15,19H,6-8H2,1-5H3,(H2,23,24)(H,25,28)/t10?,11?,15?,19-/m0/s1
InChIKeyTWEQMNXNUVGYFI-ZUOARDSHSA-N
MW571.63 g/mol
LogP1.22
Rot. Bonds11

About 1-butan-2-yloxycarbonyloxyethyl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

1-butan-2-yloxycarbonyloxyethyl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88659444) has the molecular formula C22H29N5O9S2 and a molecular weight of 571.63 g/mol. Its IUPAC name is 1-butan-2-yloxycarbonyloxyethyl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name1-butan-2-yloxycarbonyloxyethyl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID88659444
Molecular FormulaC22H29N5O9S2
Molecular Weight571.63 g/mol
Exact Mass571.14
IUPAC Name1-butan-2-yloxycarbonyloxyethyl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCCC(C)OC(=O)OC(C)OC(=O)C1=C(COC)CS[C@H]2C(NC(=O)C(=NOC)c3csc(N)n3)C(=O)N12
InChIInChI=1S/C22H29N5O9S2/c1-6-10(2)34-22(31)36-11(3)35-20(30)16-12(7-32-4)8-37-19-15(18(29)27(16)19)25-17(28)14(26-33-5)13-9-38-21(23)24-13/h9-11,15,19H,6-8H2,1-5H3,(H2,23,24)(H,25,28)/t10?,11?,15?,19-/m0/s1
InChIKeyTWEQMNXNUVGYFI-ZUOARDSHSA-N
XLogP1.22
TPSA180.97 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.63
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-butan-2-yloxycarbonyloxyethyl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

[(1R)-1-ethoxycarbonyloxyethyl] (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 124635258
[(1S)-1-propan-2-yloxycarbonyloxyethyl] (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 51546415
1-propan-2-yloxycarbonyloxyethyl (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 58649007
1-ethoxycarbonyloxyethyl (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(trideuteriomethoxyimino)acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 172953004
1-propan-2-yloxycarbonyloxyethyl (6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10627156
1-propan-2-yloxycarbonyloxyethyl (6R,7R)-7-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 171370616
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 131713147
propan-2-yloxymethyl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88660459
(7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 123570208
1-propan-2-yloxycarbonyloxyethyl (6R,7R)-7-[[(2Z)-2-(2-acetamido-1,3-thiazol-4-yl)-2-(trideuteriomethoxyimino)acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 172919071
1-propan-2-yloxycarbonyloxyethyl (7R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 91181358
[(1S)-1-propan-2-yloxycarbonyloxyethyl] (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-prop-1-en-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 135599789

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yloxycarbonyloxyethyl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of 1-butan-2-yloxycarbonyloxyethyl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88659444) is 1-butan-2-yloxycarbonyloxyethyl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for 1-butan-2-yloxycarbonyloxyethyl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for 1-butan-2-yloxycarbonyloxyethyl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCC(C)OC(=O)OC(C)OC(=O)C1=C(COC)CS[C@H]2C(NC(=O)C(=NOC)c3csc(N)n3)C(=O)N12.
What is the InChIKey of 1-butan-2-yloxycarbonyloxyethyl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is TWEQMNXNUVGYFI-ZUOARDSHSA-N. The full InChI is InChI=1S/C22H29N5O9S2/c1-6-10(2)34-22(31)36-11(3)35-20(30)16-12(7-32-4)8-37-19-15(18(29)27(16)19)25-17(28)14(26-33-5)13-9-38-21(23)24-13/h9-11,15,19H,6-8H2,1-5H3,(H2,23,24)(H,25,28)/t10?,11?,15?,19-/m0/s1.
What are the key properties of 1-butan-2-yloxycarbonyloxyethyl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
1-butan-2-yloxycarbonyloxyethyl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 571.63 g/mol, XLogP of 1.22, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yloxycarbonyloxyethyl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88659444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).