(4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[[bis[(4-nitrophenyl)methoxycarbonylamino]methylideneamino]methyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C50H53N9O18SSi — CID 10931197

IUPAC(4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[[bis[(4-nitrophenyl)methoxycarbonylamino]methylideneamino]methyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](O[Si](C)(C)C)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(S[C@H]3C[C@@H](CN=C(NC(=O)OCc4ccc([N+](=O)[O-])cc4)NC(=O)OCc4ccc([N+](=O)[O-])cc4)N(C(=O)OCc4ccc([N+](=O)[O-])cc4)C3)[C@H](C)[C@H]12
InChIInChI=1S/C50H53N9O18SSi/c1-29-42-41(30(2)77-79(3,4)5)45(60)55(42)43(46(61)73-25-31-6-14-35(15-7-31)56(65)66)44(29)78-40-22-39(54(24-40)50(64)76-28-34-12-20-38(21-13-34)59(71)72)23-51-47(52-48(62)74-26-32-8-16-36(17-9-32)57(67)68)53-49(63)75-27-33-10-18-37(19-11-33)58(69)70/h6-21,29-30,39-42H,22-28H2,1-5H3,(H2,51,52,53,62,63)/t29-,30-,39+,40+,41-,42-/m1/s1
InChIKeyQVFQNVGVHMAJLG-LMDPPXPISA-N
MW1128.17 g/mol
LogP8.01
Rot. Bonds20

About (4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[[bis[(4-nitrophenyl)methoxycarbonylamino]methylideneamino]methyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[[bis[(4-nitrophenyl)methoxycarbonylamino]methylideneamino]methyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 10931197) has the molecular formula C50H53N9O18SSi and a molecular weight of 1128.17 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[[bis[(4-nitrophenyl)methoxycarbonylamino]methylideneamino]methyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[[bis[(4-nitrophenyl)methoxycarbonylamino]methylideneamino]methyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID10931197
Molecular FormulaC50H53N9O18SSi
Molecular Weight1128.17 g/mol
Exact Mass1127.30
IUPAC Name(4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[[bis[(4-nitrophenyl)methoxycarbonylamino]methylideneamino]methyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](O[Si](C)(C)C)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(S[C@H]3C[C@@H](CN=C(NC(=O)OCc4ccc([N+](=O)[O-])cc4)NC(=O)OCc4ccc([N+](=O)[O-])cc4)N(C(=O)OCc4ccc([N+](=O)[O-])cc4)C3)[C@H](C)[C@H]12
InChIInChI=1S/C50H53N9O18SSi/c1-29-42-41(30(2)77-79(3,4)5)45(60)55(42)43(46(61)73-25-31-6-14-35(15-7-31)56(65)66)44(29)78-40-22-39(54(24-40)50(64)76-28-34-12-20-38(21-13-34)59(71)72)23-51-47(52-48(62)74-26-32-8-16-36(17-9-32)57(67)68)53-49(63)75-27-33-10-18-37(19-11-33)58(69)70/h6-21,29-30,39-42H,22-28H2,1-5H3,(H2,51,52,53,62,63)/t29-,30-,39+,40+,41-,42-/m1/s1
InChIKeyQVFQNVGVHMAJLG-LMDPPXPISA-N
XLogP8.01
TPSA346.96 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001128.17
LogP ≤ 58.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze (4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[[bis[(4-nitrophenyl)methoxycarbonylamino]methylideneamino]methyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

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Related Compounds

(4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-[[(4R)-4-methyl-2-oxoimidazolidin-1-yl]methyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 15056103
(4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[[2-(cyanomethylamino)-2-oxoethyl]sulfanylmethyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 154423367
(4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-(1,3-thiazol-4-yl)pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 57212547
(4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[(4-sulfamoylphenyl)sulfanylmethyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 131720383
(4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[2-(methanesulfonamido)ethoxymethyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 57161644
(4-nitrophenyl)methyl (4R,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 135188884
(4-nitrophenyl)methyl (4R,5S,6S)-3-[(3R,5S)-5-(dimethylcarbamoyl)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 99647538
(4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[bis(trideuteriomethyl)carbamoyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 71751054
(4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-5-(1-methylpyrrolidin-3-yl)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 57218217
(4-nitrophenyl)methyl (4R)-6-[(1R)-1-hydroxyethyl]-3-[(3S,5S)-5-[[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]methyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 11767877
(4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-4-yl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10748252
(4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(3S,5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 15200292

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[[bis[(4-nitrophenyl)methoxycarbonylamino]methylideneamino]methyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[[bis[(4-nitrophenyl)methoxycarbonylamino]methylideneamino]methyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 10931197) is (4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[[bis[(4-nitrophenyl)methoxycarbonylamino]methylideneamino]methyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[[bis[(4-nitrophenyl)methoxycarbonylamino]methylideneamino]methyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[[bis[(4-nitrophenyl)methoxycarbonylamino]methylideneamino]methyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O[Si](C)(C)C)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(S[C@H]3C[C@@H](CN=C(NC(=O)OCc4ccc([N+](=O)[O-])cc4)NC(=O)OCc4ccc([N+](=O)[O-])cc4)N(C(=O)OCc4ccc([N+](=O)[O-])cc4)C3)[C@H](C)[C@H]12.
What is the InChIKey of (4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[[bis[(4-nitrophenyl)methoxycarbonylamino]methylideneamino]methyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is QVFQNVGVHMAJLG-LMDPPXPISA-N. The full InChI is InChI=1S/C50H53N9O18SSi/c1-29-42-41(30(2)77-79(3,4)5)45(60)55(42)43(46(61)73-25-31-6-14-35(15-7-31)56(65)66)44(29)78-40-22-39(54(24-40)50(64)76-28-34-12-20-38(21-13-34)59(71)72)23-51-47(52-48(62)74-26-32-8-16-36(17-9-32)57(67)68)53-49(63)75-27-33-10-18-37(19-11-33)58(69)70/h6-21,29-30,39-42H,22-28H2,1-5H3,(H2,51,52,53,62,63)/t29-,30-,39+,40+,41-,42-/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[[bis[(4-nitrophenyl)methoxycarbonylamino]methylideneamino]methyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[[bis[(4-nitrophenyl)methoxycarbonylamino]methylideneamino]methyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 1128.17 g/mol, XLogP of 8.01, 20 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-[[bis[(4-nitrophenyl)methoxycarbonylamino]methylideneamino]methyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 10931197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).