[(3S)-3-[[(2Z)-2-[(2S)-3-[4-[6-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-methylpyridin-1-ium-3-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfite iodide

C50H71IN9O16S2- — CID 166746244

IUPAC[(3S)-3-[[(2Z)-2-[(2S)-3-[4-[6-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-methylpyridin-1-ium-3-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfite iodide
SMILESC[n+]1cc(-c2ccc(OC[C@H](O/N=C(\C(=O)N[C@@H]3C(=O)N(OS(=O)[O-])C3(C)C)c3csc(NC(=O)OC(C)(C)C)n3)C(=O)OC(C)(C)C)cc2)ccc1NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.[I-]
InChIInChI=1S/C50H71N9O16S2.HI/c1-46(2,3)70-41(63)34(74-57-36(33-28-76-42(52-33)56-45(66)73-49(10,11)12)39(61)55-37-40(62)59(50(37,13)14)75-77(67)68)27-69-31-22-19-29(20-23-31)30-21-24-35(58(15)26-30)54-38(60)32(53-44(65)72-48(7,8)9)18-16-17-25-51-43(64)71-47(4,5)6;/h19-24,26,28,32,34,37H,16-18,25,27H2,1-15H3,(H5,51,52,53,55,56,61,64,65,66,67,68);1H/p-1/b57-36-;/t32-,34-,37+;/m0./s1
InChIKeyOFUVKJGDBABWBK-YZPWKUFRSA-M
MW1245.20 g/mol
LogP2.85
Rot. Bonds21

About [(3S)-3-[[(2Z)-2-[(2S)-3-[4-[6-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-methylpyridin-1-ium-3-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfite iodide

[(3S)-3-[[(2Z)-2-[(2S)-3-[4-[6-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-methylpyridin-1-ium-3-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfite iodide (PubChem CID 166746244) has the molecular formula C50H71IN9O16S2- and a molecular weight of 1245.20 g/mol. Its IUPAC name is [(3S)-3-[[(2Z)-2-[(2S)-3-[4-[6-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-methylpyridin-1-ium-3-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfite iodide.

Molecular Properties

Compound Name[(3S)-3-[[(2Z)-2-[(2S)-3-[4-[6-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-methylpyridin-1-ium-3-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfite iodide
PubChem CID166746244
Molecular FormulaC50H71IN9O16S2-
Molecular Weight1245.20 g/mol
Exact Mass1244.35
IUPAC Name[(3S)-3-[[(2Z)-2-[(2S)-3-[4-[6-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-methylpyridin-1-ium-3-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfite iodide
SMILESC[n+]1cc(-c2ccc(OC[C@H](O/N=C(\C(=O)N[C@@H]3C(=O)N(OS(=O)[O-])C3(C)C)c3csc(NC(=O)OC(C)(C)C)n3)C(=O)OC(C)(C)C)cc2)ccc1NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.[I-]
InChIInChI=1S/C50H71N9O16S2.HI/c1-46(2,3)70-41(63)34(74-57-36(33-28-76-42(52-33)56-45(66)73-49(10,11)12)39(61)55-37-40(62)59(50(37,13)14)75-77(67)68)27-69-31-22-19-29(20-23-31)30-21-24-35(58(15)26-30)54-38(60)32(53-44(65)72-48(7,8)9)18-16-17-25-51-43(64)71-47(4,5)6;/h19-24,26,28,32,34,37H,16-18,25,27H2,1-15H3,(H5,51,52,53,55,56,61,64,65,66,67,68);1H/p-1/b57-36-;/t32-,34-,37+;/m0./s1
InChIKeyOFUVKJGDBABWBK-YZPWKUFRSA-M
XLogP2.85
TPSA316.75 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds21
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001245.20
LogP ≤ 52.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(3S)-3-[[(2Z)-2-[(2S)-3-[4-[6-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-methylpyridin-1-ium-3-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfite iodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[(2Z)-2-[(2S)-3-[4-[6-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-methylpyridin-1-ium-3-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfite iodide?
The IUPAC name of [(3S)-3-[[(2Z)-2-[(2S)-3-[4-[6-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-methylpyridin-1-ium-3-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfite iodide (CID 166746244) is [(3S)-3-[[(2Z)-2-[(2S)-3-[4-[6-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-methylpyridin-1-ium-3-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfite iodide.
What is the SMILES notation for [(3S)-3-[[(2Z)-2-[(2S)-3-[4-[6-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-methylpyridin-1-ium-3-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfite iodide?
The canonical SMILES for [(3S)-3-[[(2Z)-2-[(2S)-3-[4-[6-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-methylpyridin-1-ium-3-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfite iodide is C[n+]1cc(-c2ccc(OC[C@H](O/N=C(\C(=O)N[C@@H]3C(=O)N(OS(=O)[O-])C3(C)C)c3csc(NC(=O)OC(C)(C)C)n3)C(=O)OC(C)(C)C)cc2)ccc1NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.[I-].
What is the InChIKey of [(3S)-3-[[(2Z)-2-[(2S)-3-[4-[6-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-methylpyridin-1-ium-3-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfite iodide?
The InChIKey is OFUVKJGDBABWBK-YZPWKUFRSA-M. The full InChI is InChI=1S/C50H71N9O16S2.HI/c1-46(2,3)70-41(63)34(74-57-36(33-28-76-42(52-33)56-45(66)73-49(10,11)12)39(61)55-37-40(62)59(50(37,13)14)75-77(67)68)27-69-31-22-19-29(20-23-31)30-21-24-35(58(15)26-30)54-38(60)32(53-44(65)72-48(7,8)9)18-16-17-25-51-43(64)71-47(4,5)6;/h19-24,26,28,32,34,37H,16-18,25,27H2,1-15H3,(H5,51,52,53,55,56,61,64,65,66,67,68);1H/p-1/b57-36-;/t32-,34-,37+;/m0./s1.
What are the key properties of [(3S)-3-[[(2Z)-2-[(2S)-3-[4-[6-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-methylpyridin-1-ium-3-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfite iodide?
[(3S)-3-[[(2Z)-2-[(2S)-3-[4-[6-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-methylpyridin-1-ium-3-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfite iodide has a molecular weight of 1245.20 g/mol, XLogP of 2.85, 21 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[(2Z)-2-[(2S)-3-[4-[6-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-methylpyridin-1-ium-3-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfite iodide is sourced from PubChem (CID 166746244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).