(2Z)-2-[(2S)-1-hydroxy-1-[(2-methylpropan-2-yl)oxy]-3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]quinolin-6-yl]oxypropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid

C34H46N6O10S — CID 130419123

IUPAC(2Z)-2-[(2S)-1-hydroxy-1-[(2-methylpropan-2-yl)oxy]-3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]quinolin-6-yl]oxypropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid
SMILESCC(C)(C)OC(=O)Nc1nc(/C(=N/O[C@@H](COc2ccc3nc(NC4CN(C(=O)OC(C)(C)C)C4)ccc3c2)C(O)OC(C)(C)C)C(=O)O)cs1
InChIInChI=1S/C34H46N6O10S/c1-32(2,3)47-28(43)24(50-39-26(27(41)42)23-18-51-29(37-23)38-30(44)48-33(4,5)6)17-46-21-11-12-22-19(14-21)10-13-25(36-22)35-20-15-40(16-20)31(45)49-34(7,8)9/h10-14,18,20,24,28,43H,15-17H2,1-9H3,(H,35,36)(H,41,42)(H,37,38,44)/b39-26-/t24-,28?/m0/s1
InChIKeyPMEWPSFUZLLECA-LCMHHRFOSA-N
MW730.84 g/mol
LogP5.46
Rot. Bonds12

About (2Z)-2-[(2S)-1-hydroxy-1-[(2-methylpropan-2-yl)oxy]-3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]quinolin-6-yl]oxypropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid

(2Z)-2-[(2S)-1-hydroxy-1-[(2-methylpropan-2-yl)oxy]-3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]quinolin-6-yl]oxypropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 130419123) has the molecular formula C34H46N6O10S and a molecular weight of 730.84 g/mol. Its IUPAC name is (2Z)-2-[(2S)-1-hydroxy-1-[(2-methylpropan-2-yl)oxy]-3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]quinolin-6-yl]oxypropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name(2Z)-2-[(2S)-1-hydroxy-1-[(2-methylpropan-2-yl)oxy]-3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]quinolin-6-yl]oxypropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid
PubChem CID130419123
Molecular FormulaC34H46N6O10S
Molecular Weight730.84 g/mol
Exact Mass730.30
IUPAC Name(2Z)-2-[(2S)-1-hydroxy-1-[(2-methylpropan-2-yl)oxy]-3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]quinolin-6-yl]oxypropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid
SMILESCC(C)(C)OC(=O)Nc1nc(/C(=N/O[C@@H](COc2ccc3nc(NC4CN(C(=O)OC(C)(C)C)C4)ccc3c2)C(O)OC(C)(C)C)C(=O)O)cs1
InChIInChI=1S/C34H46N6O10S/c1-32(2,3)47-28(43)24(50-39-26(27(41)42)23-18-51-29(37-23)38-30(44)48-33(4,5)6)17-46-21-11-12-22-19(14-21)10-13-25(36-22)35-20-15-40(16-20)31(45)49-34(7,8)9/h10-14,18,20,24,28,43H,15-17H2,1-9H3,(H,35,36)(H,41,42)(H,37,38,44)/b39-26-/t24-,28?/m0/s1
InChIKeyPMEWPSFUZLLECA-LCMHHRFOSA-N
XLogP5.46
TPSA203.26 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500730.84
LogP ≤ 55.46
H-Bond Donors ≤ 54
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'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2S)-1-hydroxy-1-[(2-methylpropan-2-yl)oxy]-3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]quinolin-6-yl]oxypropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of (2Z)-2-[(2S)-1-hydroxy-1-[(2-methylpropan-2-yl)oxy]-3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]quinolin-6-yl]oxypropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid (CID 130419123) is (2Z)-2-[(2S)-1-hydroxy-1-[(2-methylpropan-2-yl)oxy]-3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]quinolin-6-yl]oxypropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for (2Z)-2-[(2S)-1-hydroxy-1-[(2-methylpropan-2-yl)oxy]-3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]quinolin-6-yl]oxypropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for (2Z)-2-[(2S)-1-hydroxy-1-[(2-methylpropan-2-yl)oxy]-3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]quinolin-6-yl]oxypropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid is CC(C)(C)OC(=O)Nc1nc(/C(=N/O[C@@H](COc2ccc3nc(NC4CN(C(=O)OC(C)(C)C)C4)ccc3c2)C(O)OC(C)(C)C)C(=O)O)cs1.
What is the InChIKey of (2Z)-2-[(2S)-1-hydroxy-1-[(2-methylpropan-2-yl)oxy]-3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]quinolin-6-yl]oxypropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is PMEWPSFUZLLECA-LCMHHRFOSA-N. The full InChI is InChI=1S/C34H46N6O10S/c1-32(2,3)47-28(43)24(50-39-26(27(41)42)23-18-51-29(37-23)38-30(44)48-33(4,5)6)17-46-21-11-12-22-19(14-21)10-13-25(36-22)35-20-15-40(16-20)31(45)49-34(7,8)9/h10-14,18,20,24,28,43H,15-17H2,1-9H3,(H,35,36)(H,41,42)(H,37,38,44)/b39-26-/t24-,28?/m0/s1.
What are the key properties of (2Z)-2-[(2S)-1-hydroxy-1-[(2-methylpropan-2-yl)oxy]-3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]quinolin-6-yl]oxypropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid?
(2Z)-2-[(2S)-1-hydroxy-1-[(2-methylpropan-2-yl)oxy]-3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]quinolin-6-yl]oxypropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 730.84 g/mol, XLogP of 5.46, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2S)-1-hydroxy-1-[(2-methylpropan-2-yl)oxy]-3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]quinolin-6-yl]oxypropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 130419123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).