3-methylbut-2-enyl (1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-2-oxoethoxy)imino-2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate

C22H25N5O8S2 — CID 135193922

IUPAC3-methylbut-2-enyl (1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-2-oxoethoxy)imino-2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate
SMILESCC(C)=CCOC(=O)[C@]12OC(=O)C[C@H]1CS[C@@H]1[C@H](NC(=O)/C(=N\OCC(N)=O)c3csc(C)n3)C(=O)N12
InChIInChI=1S/C22H25N5O8S2/c1-10(2)4-5-33-21(32)22-12(6-15(29)35-22)8-37-20-17(19(31)27(20)22)25-18(30)16(26-34-7-14(23)28)13-9-36-11(3)24-13/h4,9,12,17,20H,5-8H2,1-3H3,(H2,23,28)(H,25,30)/b26-16-/t12-,17+,20+,22+/m0/s1
InChIKeyLHTPOWLVEHDUGF-AVRPTZKASA-N
MW551.60 g/mol
LogP-0.17
Rot. Bonds9

About 3-methylbut-2-enyl (1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-2-oxoethoxy)imino-2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate

3-methylbut-2-enyl (1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-2-oxoethoxy)imino-2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate (PubChem CID 135193922) has the molecular formula C22H25N5O8S2 and a molecular weight of 551.60 g/mol. Its IUPAC name is 3-methylbut-2-enyl (1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-2-oxoethoxy)imino-2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate.

Molecular Properties

Compound Name3-methylbut-2-enyl (1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-2-oxoethoxy)imino-2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate
PubChem CID135193922
Molecular FormulaC22H25N5O8S2
Molecular Weight551.60 g/mol
Exact Mass551.11
IUPAC Name3-methylbut-2-enyl (1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-2-oxoethoxy)imino-2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate
SMILESCC(C)=CCOC(=O)[C@]12OC(=O)C[C@H]1CS[C@@H]1[C@H](NC(=O)/C(=N\OCC(N)=O)c3csc(C)n3)C(=O)N12
InChIInChI=1S/C22H25N5O8S2/c1-10(2)4-5-33-21(32)22-12(6-15(29)35-22)8-37-20-17(19(31)27(20)22)25-18(30)16(26-34-7-14(23)28)13-9-36-11(3)24-13/h4,9,12,17,20H,5-8H2,1-3H3,(H2,23,28)(H,25,30)/b26-16-/t12-,17+,20+,22+/m0/s1
InChIKeyLHTPOWLVEHDUGF-AVRPTZKASA-N
XLogP-0.17
TPSA179.58 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.60
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

3-methylbut-2-enyl (1R,4R,5R,8R)-4-[(3Z)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]imino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate
CID 172953368
(1R,4R,5R,8S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid
CID 15117598
sodium (1R,4R,5R,8S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate
CID 23700647
3-methylbut-2-enyl (1R,4R,5R,6S,8R)-4-[(3Z)-3-[2-(methoxycarbonylamino)ethoxyimino]-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate
CID 172940261
CID 172941089
CID 172941089
(1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-(methoxyamino)-2-oxoethoxy]iminoacetyl]amino]-6-hydroxy-3,10-dioxo-11-oxa-6-thionia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid
CID 140883365
(1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-3,6,6,10-tetraoxo-11-oxa-6λ6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate
CID 140883364
sodium (1R,4S,5S,8R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3,10-dioxo-11-oxa-7-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate
CID 23700634
(1R,4R,5R,7S)-4-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3,9-dioxo-10-oxa-6-thia-2-azatricyclo[5.3.0.02,5]decane-1-carboxylic acid
CID 57075954
2-[(2S,3R,6R,7R)-2-methyl-2-(3-methylbut-2-enoxycarbonyl)-7-[[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]iminoacetyl]amino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octan-3-yl]acetic acid
CID 134485583
CID 172941088
CID 172941088
4-[[(2Z)-2-(2-amino-2-oxoethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-9-methyl-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid
CID 142395145

Frequently Asked Questions

What is the IUPAC name of 3-methylbut-2-enyl (1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-2-oxoethoxy)imino-2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate?
The IUPAC name of 3-methylbut-2-enyl (1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-2-oxoethoxy)imino-2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate (CID 135193922) is 3-methylbut-2-enyl (1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-2-oxoethoxy)imino-2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate.
What is the SMILES notation for 3-methylbut-2-enyl (1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-2-oxoethoxy)imino-2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate?
The canonical SMILES for 3-methylbut-2-enyl (1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-2-oxoethoxy)imino-2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate is CC(C)=CCOC(=O)[C@]12OC(=O)C[C@H]1CS[C@@H]1[C@H](NC(=O)/C(=N\OCC(N)=O)c3csc(C)n3)C(=O)N12.
What is the InChIKey of 3-methylbut-2-enyl (1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-2-oxoethoxy)imino-2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate?
The InChIKey is LHTPOWLVEHDUGF-AVRPTZKASA-N. The full InChI is InChI=1S/C22H25N5O8S2/c1-10(2)4-5-33-21(32)22-12(6-15(29)35-22)8-37-20-17(19(31)27(20)22)25-18(30)16(26-34-7-14(23)28)13-9-36-11(3)24-13/h4,9,12,17,20H,5-8H2,1-3H3,(H2,23,28)(H,25,30)/b26-16-/t12-,17+,20+,22+/m0/s1.
What are the key properties of 3-methylbut-2-enyl (1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-2-oxoethoxy)imino-2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate?
3-methylbut-2-enyl (1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-2-oxoethoxy)imino-2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate has a molecular weight of 551.60 g/mol, XLogP of -0.17, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enyl (1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-2-oxoethoxy)imino-2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate is sourced from PubChem (CID 135193922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).