(4-nitrophenyl)methyl (6R,7S)-3-chloro-7-[[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl-phenylmethoxyamino]-4-oxobutanoyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C36H44ClN5O10 — CID 10462736

IUPAC(4-nitrophenyl)methyl (6R,7S)-3-chloro-7-[[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl-phenylmethoxyamino]-4-oxobutanoyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)NCCCCCN(OCc1ccccc1)C(=O)CCC(=O)N[C@@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(Cl)CC[C@H]12
InChIInChI=1S/C36H44ClN5O10/c1-36(2,3)52-35(47)38-20-8-5-9-21-40(51-23-24-10-6-4-7-11-24)30(44)19-18-29(43)39-31-28-17-16-27(37)32(41(28)33(31)45)34(46)50-22-25-12-14-26(15-13-25)42(48)49/h4,6-7,10-15,28,31H,5,8-9,16-23H2,1-3H3,(H,38,47)(H,39,43)/t28-,31+/m1/s1
InChIKeyIFJGKLKIBOEBHG-MVSFAKPFSA-N
MW742.23 g/mol
LogP5.01
Rot. Bonds17

About (4-nitrophenyl)methyl (6R,7S)-3-chloro-7-[[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl-phenylmethoxyamino]-4-oxobutanoyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-nitrophenyl)methyl (6R,7S)-3-chloro-7-[[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl-phenylmethoxyamino]-4-oxobutanoyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 10462736) has the molecular formula C36H44ClN5O10 and a molecular weight of 742.23 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (6R,7S)-3-chloro-7-[[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl-phenylmethoxyamino]-4-oxobutanoyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (6R,7S)-3-chloro-7-[[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl-phenylmethoxyamino]-4-oxobutanoyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID10462736
Molecular FormulaC36H44ClN5O10
Molecular Weight742.23 g/mol
Exact Mass741.28
IUPAC Name(4-nitrophenyl)methyl (6R,7S)-3-chloro-7-[[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl-phenylmethoxyamino]-4-oxobutanoyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)NCCCCCN(OCc1ccccc1)C(=O)CCC(=O)N[C@@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(Cl)CC[C@H]12
InChIInChI=1S/C36H44ClN5O10/c1-36(2,3)52-35(47)38-20-8-5-9-21-40(51-23-24-10-6-4-7-11-24)30(44)19-18-29(43)39-31-28-17-16-27(37)32(41(28)33(31)45)34(46)50-22-25-12-14-26(15-13-25)42(48)49/h4,6-7,10-15,28,31H,5,8-9,16-23H2,1-3H3,(H,38,47)(H,39,43)/t28-,31+/m1/s1
InChIKeyIFJGKLKIBOEBHG-MVSFAKPFSA-N
XLogP5.01
TPSA186.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.23
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4-nitrophenyl)methyl (6R,7S)-3-chloro-7-[[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl-phenylmethoxyamino]-4-oxobutanoyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

(4-nitrophenyl)methyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanyl-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14489182
(4-nitrophenyl)methyl (6R)-3-(dimethylamino)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70632488
benzyl N-[5-[[4-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-phenylmethoxyamino]pentyl]carbamate
CID 118391839
1-O-tert-butyl 4-O-(4-nitrophenyl) 2-[2-[5-[acetyl(phenylmethoxy)amino]pentylamino]-2-oxoethyl]-2-hydroxybutanedioate
CID 10258038
(4-nitrophenyl)methyl (6R)-3-methyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70559791
(4-nitrophenyl)methyl (5S,6R,7R)-3-methyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 56630216
(4-nitrophenyl)methyl (5S,6R)-6-(2-hydroxypropan-2-yl)-3-[2-(methylcarbamoylamino)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70534277
(4-nitrophenyl)methyl (6S)-3-(carbamoyloxymethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54079747
(4-nitrophenyl)methyl 6-[(1R)-1-hydroxyethyl]-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 13018197
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
(4-nitrophenyl)methyl 3-(2-acetamidoethylsulfanyl)-6-(2-fluoropropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 151223486
(4-nitrophenyl)methyl (6R,7R)-3-chloro-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 12918654

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (6R,7S)-3-chloro-7-[[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl-phenylmethoxyamino]-4-oxobutanoyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (6R,7S)-3-chloro-7-[[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl-phenylmethoxyamino]-4-oxobutanoyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 10462736) is (4-nitrophenyl)methyl (6R,7S)-3-chloro-7-[[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl-phenylmethoxyamino]-4-oxobutanoyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (6R,7S)-3-chloro-7-[[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl-phenylmethoxyamino]-4-oxobutanoyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (6R,7S)-3-chloro-7-[[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl-phenylmethoxyamino]-4-oxobutanoyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(C)(C)OC(=O)NCCCCCN(OCc1ccccc1)C(=O)CCC(=O)N[C@@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(Cl)CC[C@H]12.
What is the InChIKey of (4-nitrophenyl)methyl (6R,7S)-3-chloro-7-[[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl-phenylmethoxyamino]-4-oxobutanoyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is IFJGKLKIBOEBHG-MVSFAKPFSA-N. The full InChI is InChI=1S/C36H44ClN5O10/c1-36(2,3)52-35(47)38-20-8-5-9-21-40(51-23-24-10-6-4-7-11-24)30(44)19-18-29(43)39-31-28-17-16-27(37)32(41(28)33(31)45)34(46)50-22-25-12-14-26(15-13-25)42(48)49/h4,6-7,10-15,28,31H,5,8-9,16-23H2,1-3H3,(H,38,47)(H,39,43)/t28-,31+/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (6R,7S)-3-chloro-7-[[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl-phenylmethoxyamino]-4-oxobutanoyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
(4-nitrophenyl)methyl (6R,7S)-3-chloro-7-[[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl-phenylmethoxyamino]-4-oxobutanoyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 742.23 g/mol, XLogP of 5.01, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (6R,7S)-3-chloro-7-[[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl-phenylmethoxyamino]-4-oxobutanoyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 10462736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).