(5R,6S)-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-6-[2-[(4-nitrophenyl)methoxycarbonyloxy]propan-2-yl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C35H33N5O14S — CID 88704707

IUPAC(5R,6S)-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-6-[2-[(4-nitrophenyl)methoxycarbonyloxy]propan-2-yl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(C)(OC(=O)OCc1ccc([N+](=O)[O-])cc1)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC(=O)OCc3ccc([N+](=O)[O-])cc3)C(Cc3ccc([N+](=O)[O-])cc3)[C@@H]12
InChIInChI=1S/C35H33N5O14S/c1-35(2,54-34(45)53-19-22-7-13-25(14-8-22)40(50)51)27-28-26(17-20-3-9-23(10-4-20)38(46)47)30(29(32(42)43)37(28)31(27)41)55-16-15-36-33(44)52-18-21-5-11-24(12-6-21)39(48)49/h3-14,26-28H,15-19H2,1-2H3,(H,36,44)(H,42,43)/t26?,27-,28+/m1/s1
InChIKeyUDUNCATVSVINCS-OEBVTXOESA-N
MW779.74 g/mol
LogP5.50
Rot. Bonds16

About (5R,6S)-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-6-[2-[(4-nitrophenyl)methoxycarbonyloxy]propan-2-yl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-6-[2-[(4-nitrophenyl)methoxycarbonyloxy]propan-2-yl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 88704707) has the molecular formula C35H33N5O14S and a molecular weight of 779.74 g/mol. Its IUPAC name is (5R,6S)-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-6-[2-[(4-nitrophenyl)methoxycarbonyloxy]propan-2-yl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-6-[2-[(4-nitrophenyl)methoxycarbonyloxy]propan-2-yl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID88704707
Molecular FormulaC35H33N5O14S
Molecular Weight779.74 g/mol
Exact Mass779.17
IUPAC Name(5R,6S)-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-6-[2-[(4-nitrophenyl)methoxycarbonyloxy]propan-2-yl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(C)(OC(=O)OCc1ccc([N+](=O)[O-])cc1)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC(=O)OCc3ccc([N+](=O)[O-])cc3)C(Cc3ccc([N+](=O)[O-])cc3)[C@@H]12
InChIInChI=1S/C35H33N5O14S/c1-35(2,54-34(45)53-19-22-7-13-25(14-8-22)40(50)51)27-28-26(17-20-3-9-23(10-4-20)38(46)47)30(29(32(42)43)37(28)31(27)41)55-16-15-36-33(44)52-18-21-5-11-24(12-6-21)39(48)49/h3-14,26-28H,15-19H2,1-2H3,(H,36,44)(H,42,43)/t26?,27-,28+/m1/s1
InChIKeyUDUNCATVSVINCS-OEBVTXOESA-N
XLogP5.50
TPSA260.89 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500779.74
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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'}

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Related Compounds

(4-nitrophenyl)methyl (5R,6S)-6-(2-hydroxypropan-2-yl)-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanylmethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 57008723
(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
methyl 3-methyl-2-[(2R,3R)-2-methylsulfanyl-3-[2-[(4-nitrophenyl)methoxycarbonyloxy]propan-2-yl]-4-oxoazetidin-1-yl]but-2-enoate
CID 70448029
(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
(4-nitrophenyl)methyl (5S,6S)-3-(2-acetamidoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 57088710
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanylmethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 18601945
(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-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]phenyl]methyl (4-nitrophenyl) carbonate
CID 172994765
(4-nitrophenyl)methyl (5R,6R)-6-[2-[(4-nitrophenyl)methoxycarbonyloxy]propan-2-yl]-7-oxo-3-pyridin-2-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 154477152
(4-nitrophenyl)methyl N-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoylamino]propyl]carbamate
CID 139647391
(6S,8S)-2-[1,2-bis[(4-nitrophenyl)methoxycarbonyl]pyrazolidin-4-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-1-[(4-nitrophenyl)methyl]-5-oxo-1,6,7,8-tetrahydropyrrolizine-3-carboxylic acid
CID 139806880
(4-nitrophenyl)methyl N-(2-sulfanylethyl)carbamate
CID 3017625

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-6-[2-[(4-nitrophenyl)methoxycarbonyloxy]propan-2-yl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-6-[2-[(4-nitrophenyl)methoxycarbonyloxy]propan-2-yl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 88704707) is (5R,6S)-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-6-[2-[(4-nitrophenyl)methoxycarbonyloxy]propan-2-yl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-6-[2-[(4-nitrophenyl)methoxycarbonyloxy]propan-2-yl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-6-[2-[(4-nitrophenyl)methoxycarbonyloxy]propan-2-yl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(C)(OC(=O)OCc1ccc([N+](=O)[O-])cc1)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC(=O)OCc3ccc([N+](=O)[O-])cc3)C(Cc3ccc([N+](=O)[O-])cc3)[C@@H]12.
What is the InChIKey of (5R,6S)-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-6-[2-[(4-nitrophenyl)methoxycarbonyloxy]propan-2-yl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is UDUNCATVSVINCS-OEBVTXOESA-N. The full InChI is InChI=1S/C35H33N5O14S/c1-35(2,54-34(45)53-19-22-7-13-25(14-8-22)40(50)51)27-28-26(17-20-3-9-23(10-4-20)38(46)47)30(29(32(42)43)37(28)31(27)41)55-16-15-36-33(44)52-18-21-5-11-24(12-6-21)39(48)49/h3-14,26-28H,15-19H2,1-2H3,(H,36,44)(H,42,43)/t26?,27-,28+/m1/s1.
What are the key properties of (5R,6S)-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-6-[2-[(4-nitrophenyl)methoxycarbonyloxy]propan-2-yl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-6-[2-[(4-nitrophenyl)methoxycarbonyloxy]propan-2-yl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 779.74 g/mol, XLogP of 5.50, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-6-[2-[(4-nitrophenyl)methoxycarbonyloxy]propan-2-yl]-4-[(4-nitrophenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 88704707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).