CID 59731644

C29H30BCl2N5O10S2 — CID 59731644

IUPAC—
SMILES[B]OC(=O)[C@@H](C)O/N=C(\C(=O)NC1C(=O)N2C(C(=O)OCc3ccc(OC)cc3)=C(CCl)CSC12)c1nc(NC(=O)OC(C)(C)C)sc1Cl
InChIInChI=1S/C29H30BCl2N5O10S2/c1-13(25(40)46-30)47-36-18(17-21(32)49-27(34-17)35-28(42)45-29(2,3)4)22(38)33-19-23(39)37-20(15(10-31)12-48-24(19)37)26(41)44-11-14-6-8-16(43-5)9-7-14/h6-9,13,19,24H,10-12H2,1-5H3,(H,33,38)(H,34,35,42)/b36-18-/t13-,19?,24?/m1/s1
InChIKeyPEWQWDCSQYOUDN-MPAMFPGBSA-N
MW754.44 g/mol
LogP3.52
Rot. Bonds12

About CID 59731644

CID 59731644 (PubChem CID 59731644) has the molecular formula C29H30BCl2N5O10S2 and a molecular weight of 754.44 g/mol.

Molecular Properties

Compound NameCID 59731644
PubChem CID59731644
Molecular FormulaC29H30BCl2N5O10S2
Molecular Weight754.44 g/mol
Exact Mass753.09
IUPAC Name—
SMILES[B]OC(=O)[C@@H](C)O/N=C(\C(=O)NC1C(=O)N2C(C(=O)OCc3ccc(OC)cc3)=C(CCl)CSC12)c1nc(NC(=O)OC(C)(C)C)sc1Cl
InChIInChI=1S/C29H30BCl2N5O10S2/c1-13(25(40)46-30)47-36-18(17-21(32)49-27(34-17)35-28(42)45-29(2,3)4)22(38)33-19-23(39)37-20(15(10-31)12-48-24(19)37)26(41)44-11-14-6-8-16(43-5)9-7-14/h6-9,13,19,24H,10-12H2,1-5H3,(H,33,38)(H,34,35,42)/b36-18-/t13-,19?,24?/m1/s1
InChIKeyPEWQWDCSQYOUDN-MPAMFPGBSA-N
XLogP3.52
TPSA184.05 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.44
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

CID 59731807
CID 59731807
CID 59731568
CID 59731568
(4-methoxyphenyl)methyl 7-[[(2Z)-2-[(2R)-1-benzhydryloxy-3-[tert-butyl(dimethyl)silyl]oxy-1-oxopropan-2-yl]oxyimino-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 59731739
(4-methoxyphenyl)methyl 7-[[(2Z)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[(2-methylpropan-2-yl)oxyimino]acetyl]amino]-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 59731577
CID 59731695
CID 59731695
(4-methoxyphenyl)methyl 3-(chloromethyl)-7-[[(2Z)-2-methoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 11125169
(4-methoxyphenyl)methyl (6S)-3-(chloromethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67918108
(4-methoxyphenyl)methyl 7-[[2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-3-[(E)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 142663725
(4-methoxyphenyl)methyl (7R)-7-[[(2Z)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[(E)-3-iodoprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88992131
(4-methoxyphenyl)methyl (6R,7R)-7-[[(2Z)-2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxyimino]acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 25148451
(4-methoxyphenyl)methyl (6R,7R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 90785062
(4-methoxyphenyl)methyl (6R,7R)-3-[3-[4-(chloromethyl)phenyl]propyl]-7-[[(2Z)-2-methoxyimino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 138517482

Frequently Asked Questions

What is the IUPAC name of CID 59731644?
The IUPAC name of CID 59731644 (CID 59731644) is not available.
What is the SMILES notation for CID 59731644?
The canonical SMILES for CID 59731644 is [B]OC(=O)[C@@H](C)O/N=C(\C(=O)NC1C(=O)N2C(C(=O)OCc3ccc(OC)cc3)=C(CCl)CSC12)c1nc(NC(=O)OC(C)(C)C)sc1Cl.
What is the InChIKey of CID 59731644?
The InChIKey is PEWQWDCSQYOUDN-MPAMFPGBSA-N. The full InChI is InChI=1S/C29H30BCl2N5O10S2/c1-13(25(40)46-30)47-36-18(17-21(32)49-27(34-17)35-28(42)45-29(2,3)4)22(38)33-19-23(39)37-20(15(10-31)12-48-24(19)37)26(41)44-11-14-6-8-16(43-5)9-7-14/h6-9,13,19,24H,10-12H2,1-5H3,(H,33,38)(H,34,35,42)/b36-18-/t13-,19?,24?/m1/s1.
What are the key properties of CID 59731644?
CID 59731644 has a molecular weight of 754.44 g/mol, XLogP of 3.52, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59731644 is sourced from PubChem (CID 59731644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).