(7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N,N-diethylethanamine

C38H40Cl2N6O5S — CID 173098174

IUPAC(7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N,N-diethylethanamine
SMILESCCN(CC)CC.Nc1nc(C(=NOC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(Cl)CCC23)c(Cl)s1
InChIInChI=1S/C32H25Cl2N5O5S.C6H15N/c33-21-16-17-22-23(29(41)39(22)26(21)30(42)43)36-28(40)25(24-27(34)45-31(35)37-24)38-44-32(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;1-4-7(5-2)6-3/h1-15,22-23H,16-17H2,(H2,35,37)(H,36,40)(H,42,43);4-6H2,1-3H3/t22?,23-;/m1./s1
InChIKeyOIDXOBWUDWFEAR-DBCZNGTMSA-N
MW763.75 g/mol
LogP6.46
Rot. Bonds12

About (7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N,N-diethylethanamine

(7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N,N-diethylethanamine (PubChem CID 173098174) has the molecular formula C38H40Cl2N6O5S and a molecular weight of 763.75 g/mol. Its IUPAC name is (7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N,N-diethylethanamine.

Molecular Properties

Compound Name(7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N,N-diethylethanamine
PubChem CID173098174
Molecular FormulaC38H40Cl2N6O5S
Molecular Weight763.75 g/mol
Exact Mass762.22
IUPAC Name(7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N,N-diethylethanamine
SMILESCCN(CC)CC.Nc1nc(C(=NOC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(Cl)CCC23)c(Cl)s1
InChIInChI=1S/C32H25Cl2N5O5S.C6H15N/c33-21-16-17-22-23(29(41)39(22)26(21)30(42)43)36-28(40)25(24-27(34)45-31(35)37-24)38-44-32(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;1-4-7(5-2)6-3/h1-15,22-23H,16-17H2,(H2,35,37)(H,36,40)(H,42,43);4-6H2,1-3H3/t22?,23-;/m1./s1
InChIKeyOIDXOBWUDWFEAR-DBCZNGTMSA-N
XLogP6.46
TPSA150.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.75
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N,N-diethylethanamine with MolForge

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Related Compounds

benzhydryl 7-[[(2E)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 21054356
benzhydryl (6R,7S)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 172945288
(6R,7S)-3-chloro-8-oxo-7-[[(2Z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10056462
(2Z)-2-(2-amino-5-methyl-1,3-thiazol-4-yl)-N-(2-formyl-3-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-en-7-yl)-2-trityloxyiminoacetamide
CID 89268712
(7S)-7-[[(2E)-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 123538342
(7S)-7-[[(2Z)-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 58430404
7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 75245941
7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(5-methylthiophen-2-yl)sulfanyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 87565467
7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 91140798
benzhydryl (7S)-7-[[(2E)-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-[(3R)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]pyrrolidin-3-ylidene]methyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 123679700
benzhydryl (6R,7S)-7-[[(2E)-2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetyl]amino]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 86761857
(6R,7S)-7-[[(2Z)-2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 87390814

Frequently Asked Questions

What is the IUPAC name of (7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N,N-diethylethanamine?
The IUPAC name of (7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N,N-diethylethanamine (CID 173098174) is (7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N,N-diethylethanamine.
What is the SMILES notation for (7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N,N-diethylethanamine?
The canonical SMILES for (7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N,N-diethylethanamine is CCN(CC)CC.Nc1nc(C(=NOC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)N[C@H]2C(=O)N3C(C(=O)O)=C(Cl)CCC23)c(Cl)s1.
What is the InChIKey of (7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N,N-diethylethanamine?
The InChIKey is OIDXOBWUDWFEAR-DBCZNGTMSA-N. The full InChI is InChI=1S/C32H25Cl2N5O5S.C6H15N/c33-21-16-17-22-23(29(41)39(22)26(21)30(42)43)36-28(40)25(24-27(34)45-31(35)37-24)38-44-32(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;1-4-7(5-2)6-3/h1-15,22-23H,16-17H2,(H2,35,37)(H,36,40)(H,42,43);4-6H2,1-3H3/t22?,23-;/m1./s1.
What are the key properties of (7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N,N-diethylethanamine?
(7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N,N-diethylethanamine has a molecular weight of 763.75 g/mol, XLogP of 6.46, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-trityloxyiminoacetyl]amino]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N,N-diethylethanamine is sourced from PubChem (CID 173098174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).