tert-butyl (6R)-3-(chloromethyl)-7-[[2-[(4-nitrophenyl)methoxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate

C28H29ClN4O8S — CID 70635510

IUPACtert-butyl (6R)-3-(chloromethyl)-7-[[2-[(4-nitrophenyl)methoxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate
SMILESCC(C)(C)OC(=O)C1S[C@@H]2C(NC(=O)C(NC(=O)OCc3ccc([N+](=O)[O-])cc3)c3ccccc3)C(=O)N2C=C1CCl
InChIInChI=1S/C28H29ClN4O8S/c1-28(2,3)41-26(36)22-18(13-29)14-32-24(35)21(25(32)42-22)30-23(34)20(17-7-5-4-6-8-17)31-27(37)40-15-16-9-11-19(12-10-16)33(38)39/h4-12,14,20-22,25H,13,15H2,1-3H3,(H,30,34)(H,31,37)/t20?,21?,22?,25-/m1/s1
InChIKeyMCDQBRKKCLGXCD-NXGWVLSSSA-N
MW617.08 g/mol
LogP3.80
Rot. Bonds9

About tert-butyl (6R)-3-(chloromethyl)-7-[[2-[(4-nitrophenyl)methoxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate

tert-butyl (6R)-3-(chloromethyl)-7-[[2-[(4-nitrophenyl)methoxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate (PubChem CID 70635510) has the molecular formula C28H29ClN4O8S and a molecular weight of 617.08 g/mol. Its IUPAC name is tert-butyl (6R)-3-(chloromethyl)-7-[[2-[(4-nitrophenyl)methoxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R)-3-(chloromethyl)-7-[[2-[(4-nitrophenyl)methoxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate
PubChem CID70635510
Molecular FormulaC28H29ClN4O8S
Molecular Weight617.08 g/mol
Exact Mass616.14
IUPAC Nametert-butyl (6R)-3-(chloromethyl)-7-[[2-[(4-nitrophenyl)methoxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate
SMILESCC(C)(C)OC(=O)C1S[C@@H]2C(NC(=O)C(NC(=O)OCc3ccc([N+](=O)[O-])cc3)c3ccccc3)C(=O)N2C=C1CCl
InChIInChI=1S/C28H29ClN4O8S/c1-28(2,3)41-26(36)22-18(13-29)14-32-24(35)21(25(32)42-22)30-23(34)20(17-7-5-4-6-8-17)31-27(37)40-15-16-9-11-19(12-10-16)33(38)39/h4-12,14,20-22,25H,13,15H2,1-3H3,(H,30,34)(H,31,37)/t20?,21?,22?,25-/m1/s1
InChIKeyMCDQBRKKCLGXCD-NXGWVLSSSA-N
XLogP3.80
TPSA157.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.08
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(4-nitrophenyl)methyl N-(2-chloro-2-oxo-1-phenylethyl)carbamate
CID 88756555
2-[[(6R)-3-methyl-4-[(4-nitrophenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]benzoic acid
CID 70633286
chloromethyl (2S,5R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70501588
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22822014
chloromethyl (2S,5R)-6-[[2-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70532343
benzyl (2S,6R)-5-formamido-3,3-dimethyl-6-[[2-[(4-nitrophenyl)methoxycarbonylamino]-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88643955
(4-nitrophenyl)methyl (6R)-7-[(2-amino-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70406969
benzhydryl (6R)-7-acetamido-3-[(4-nitrophenyl)methoxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70636784
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium
CID 22822022
methyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-(phenylmethoxycarbonylamino)-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 173434900
benzhydryl (6S)-7-[[2-cyclohexa-1,4-dien-1-yl-2-[(4-nitrophenyl)methoxycarbonylamino]acetyl]amino]-8-oxo-3-(2-phenylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54082388
benzhydryl (6R)-7-[[2-cyclohexa-1,4-dien-1-yl-2-[(4-nitrophenyl)methoxycarbonylamino]acetyl]amino]-8-oxo-3-(2-phenylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70635861

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R)-3-(chloromethyl)-7-[[2-[(4-nitrophenyl)methoxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate?
The IUPAC name of tert-butyl (6R)-3-(chloromethyl)-7-[[2-[(4-nitrophenyl)methoxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate (CID 70635510) is tert-butyl (6R)-3-(chloromethyl)-7-[[2-[(4-nitrophenyl)methoxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate.
What is the SMILES notation for tert-butyl (6R)-3-(chloromethyl)-7-[[2-[(4-nitrophenyl)methoxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate?
The canonical SMILES for tert-butyl (6R)-3-(chloromethyl)-7-[[2-[(4-nitrophenyl)methoxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate is CC(C)(C)OC(=O)C1S[C@@H]2C(NC(=O)C(NC(=O)OCc3ccc([N+](=O)[O-])cc3)c3ccccc3)C(=O)N2C=C1CCl.
What is the InChIKey of tert-butyl (6R)-3-(chloromethyl)-7-[[2-[(4-nitrophenyl)methoxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate?
The InChIKey is MCDQBRKKCLGXCD-NXGWVLSSSA-N. The full InChI is InChI=1S/C28H29ClN4O8S/c1-28(2,3)41-26(36)22-18(13-29)14-32-24(35)21(25(32)42-22)30-23(34)20(17-7-5-4-6-8-17)31-27(37)40-15-16-9-11-19(12-10-16)33(38)39/h4-12,14,20-22,25H,13,15H2,1-3H3,(H,30,34)(H,31,37)/t20?,21?,22?,25-/m1/s1.
What are the key properties of tert-butyl (6R)-3-(chloromethyl)-7-[[2-[(4-nitrophenyl)methoxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate?
tert-butyl (6R)-3-(chloromethyl)-7-[[2-[(4-nitrophenyl)methoxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate has a molecular weight of 617.08 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R)-3-(chloromethyl)-7-[[2-[(4-nitrophenyl)methoxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate is sourced from PubChem (CID 70635510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).