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

C27H33N3O9S2 — CID 172953368

IUPAC3-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
SMILESCC(C)=CCOC(=O)[C@]12OC(=O)C[C@H]1CS[C@@H]1[C@H](CC(=O)/C(=N\OCC(=O)OC(C)(C)C)c3csc(C)n3)C(=O)N12
InChIInChI=1S/C27H33N3O9S2/c1-14(2)7-8-36-25(35)27-16(9-20(32)39-27)12-41-24-17(23(34)30(24)27)10-19(31)22(18-13-40-15(3)28-18)29-37-11-21(33)38-26(4,5)6/h7,13,16-17,24H,8-12H2,1-6H3/b29-22-/t16-,17+,24+,27+/m0/s1
InChIKeyCZTRLMFIIZVQQT-SOOLCLSOSA-N
MW607.71 g/mol
LogP2.77
Rot. Bonds10

About 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

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 (PubChem CID 172953368) has the molecular formula C27H33N3O9S2 and a molecular weight of 607.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID172953368
Molecular FormulaC27H33N3O9S2
Molecular Weight607.71 g/mol
Exact Mass607.17
IUPAC Name3-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
SMILESCC(C)=CCOC(=O)[C@]12OC(=O)C[C@H]1CS[C@@H]1[C@H](CC(=O)/C(=N\OCC(=O)OC(C)(C)C)c3csc(C)n3)C(=O)N12
InChIInChI=1S/C27H33N3O9S2/c1-14(2)7-8-36-25(35)27-16(9-20(32)39-27)12-41-24-17(23(34)30(24)27)10-19(31)22(18-13-40-15(3)28-18)29-37-11-21(33)38-26(4,5)6/h7,13,16-17,24H,8-12H2,1-6H3/b29-22-/t16-,17+,24+,27+/m0/s1
InChIKeyCZTRLMFIIZVQQT-SOOLCLSOSA-N
XLogP2.77
TPSA150.76 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.71
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-[[(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
CID 172941089
CID 172941089
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 172941088
CID 172941088
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 172974876
CID 172974876
CID 172972037
CID 172972037
(1R,4R,5R,6R,8R)-4-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(carboxymethoxyimino)-2-oxopropyl]-3,6,10-trioxo-11-oxa-6λ4-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid
CID 172942094
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
(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
tert-butyl 2-[(Z)-[3-[(2S,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxyacetate
CID 172950354
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)=CCOC(=O)[C@]12OC(=O)C[C@H]1CS[C@@H]1[C@H](CC(=O)/C(=N\OCC(=O)OC(C)(C)C)c3csc(C)n3)C(=O)N12.
What is the InChIKey of 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?
The InChIKey is CZTRLMFIIZVQQT-SOOLCLSOSA-N. The full InChI is InChI=1S/C27H33N3O9S2/c1-14(2)7-8-36-25(35)27-16(9-20(32)39-27)12-41-24-17(23(34)30(24)27)10-19(31)22(18-13-40-15(3)28-18)29-37-11-21(33)38-26(4,5)6/h7,13,16-17,24H,8-12H2,1-6H3/b29-22-/t16-,17+,24+,27+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 607.71 g/mol, XLogP of 2.77, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172953368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).