bis[(4-nitrophenyl)methyl] 4-[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]piperazine-1,2-dicarboxylate

C50H48N8O19S — CID 131720424

IUPACbis[(4-nitrophenyl)methyl] 4-[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]piperazine-1,2-dicarboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(S[C@H]3C[C@@H](C(=O)N4CCN(C(=O)OCc5ccc([N+](=O)[O-])cc5)C(C(=O)OCc5ccc([N+](=O)[O-])cc5)C4)N(C(=O)OCc4ccc([N+](=O)[O-])cc4)C3)[C@H](C)[C@H]12
InChIInChI=1S/C50H48N8O19S/c1-28-42-41(29(2)59)46(61)54(42)43(48(63)75-25-31-5-13-35(14-6-31)56(68)69)44(28)78-38-21-39(53(22-38)50(65)77-27-33-9-17-37(18-10-33)58(72)73)45(60)51-19-20-52(49(64)76-26-32-7-15-36(16-8-32)57(70)71)40(23-51)47(62)74-24-30-3-11-34(12-4-30)55(66)67/h3-18,28-29,38-42,59H,19-27H2,1-2H3/t28-,29-,38+,39+,40?,41-,42-/m1/s1
InChIKeyWPSTULFAYKOYOZ-XBXJMJSMSA-N
MW1097.04 g/mol
LogP5.54
Rot. Bonds18

About bis[(4-nitrophenyl)methyl] 4-[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]piperazine-1,2-dicarboxylate

bis[(4-nitrophenyl)methyl] 4-[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]piperazine-1,2-dicarboxylate (PubChem CID 131720424) has the molecular formula C50H48N8O19S and a molecular weight of 1097.04 g/mol. Its IUPAC name is bis[(4-nitrophenyl)methyl] 4-[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]piperazine-1,2-dicarboxylate.

Molecular Properties

Compound Namebis[(4-nitrophenyl)methyl] 4-[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]piperazine-1,2-dicarboxylate
PubChem CID131720424
Molecular FormulaC50H48N8O19S
Molecular Weight1097.04 g/mol
Exact Mass1096.28
IUPAC Namebis[(4-nitrophenyl)methyl] 4-[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]piperazine-1,2-dicarboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(S[C@H]3C[C@@H](C(=O)N4CCN(C(=O)OCc5ccc([N+](=O)[O-])cc5)C(C(=O)OCc5ccc([N+](=O)[O-])cc5)C4)N(C(=O)OCc4ccc([N+](=O)[O-])cc4)C3)[C@H](C)[C@H]12
InChIInChI=1S/C50H48N8O19S/c1-28-42-41(29(2)59)46(61)54(42)43(48(63)75-25-31-5-13-35(14-6-31)56(68)69)44(28)78-38-21-39(53(22-38)50(65)77-27-33-9-17-37(18-10-33)58(72)73)45(60)51-19-20-52(49(64)76-26-32-7-15-36(16-8-32)57(70)71)40(23-51)47(62)74-24-30-3-11-34(12-4-30)55(66)67/h3-18,28-29,38-42,59H,19-27H2,1-2H3/t28-,29-,38+,39+,40?,41-,42-/m1/s1
InChIKeyWPSTULFAYKOYOZ-XBXJMJSMSA-N
XLogP5.54
TPSA345.09 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001097.04
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze bis[(4-nitrophenyl)methyl] 4-[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]piperazine-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(5S)-1-[(4-nitrophenyl)methoxycarbonyl]-5-[(3S)-3-[[(2S)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 59044300
(4-nitrophenyl)methyl (4R,5S,6S)-3-[(3S,5S)-5-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)-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 139655025
(4R,5S,6S)-3-[(3S,5S)-5-(3,4-dimethylpiperazine-1-carbonyl)-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-carboxylic acid
CID 22851501
(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
(4R,5S,6S)-3-[(3S,5S)-5-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-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-carboxylic acid
CID 67618444
(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)-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)-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
(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
(4R,5S,6S)-3-[(3S)-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-carboxylic acid
CID 67705883
(4-nitrophenyl)methyl 2-[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]thiomorpholine-4-carboxylate
CID 10795823

Frequently Asked Questions

What is the IUPAC name of bis[(4-nitrophenyl)methyl] 4-[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]piperazine-1,2-dicarboxylate?
The IUPAC name of bis[(4-nitrophenyl)methyl] 4-[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]piperazine-1,2-dicarboxylate (CID 131720424) is bis[(4-nitrophenyl)methyl] 4-[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]piperazine-1,2-dicarboxylate.
What is the SMILES notation for bis[(4-nitrophenyl)methyl] 4-[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]piperazine-1,2-dicarboxylate?
The canonical SMILES for bis[(4-nitrophenyl)methyl] 4-[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]piperazine-1,2-dicarboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(S[C@H]3C[C@@H](C(=O)N4CCN(C(=O)OCc5ccc([N+](=O)[O-])cc5)C(C(=O)OCc5ccc([N+](=O)[O-])cc5)C4)N(C(=O)OCc4ccc([N+](=O)[O-])cc4)C3)[C@H](C)[C@H]12.
What is the InChIKey of bis[(4-nitrophenyl)methyl] 4-[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]piperazine-1,2-dicarboxylate?
The InChIKey is WPSTULFAYKOYOZ-XBXJMJSMSA-N. The full InChI is InChI=1S/C50H48N8O19S/c1-28-42-41(29(2)59)46(61)54(42)43(48(63)75-25-31-5-13-35(14-6-31)56(68)69)44(28)78-38-21-39(53(22-38)50(65)77-27-33-9-17-37(18-10-33)58(72)73)45(60)51-19-20-52(49(64)76-26-32-7-15-36(16-8-32)57(70)71)40(23-51)47(62)74-24-30-3-11-34(12-4-30)55(66)67/h3-18,28-29,38-42,59H,19-27H2,1-2H3/t28-,29-,38+,39+,40?,41-,42-/m1/s1.
What are the key properties of bis[(4-nitrophenyl)methyl] 4-[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]piperazine-1,2-dicarboxylate?
bis[(4-nitrophenyl)methyl] 4-[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]piperazine-1,2-dicarboxylate has a molecular weight of 1097.04 g/mol, XLogP of 5.54, 18 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(4-nitrophenyl)methyl] 4-[(2S,4S)-4-[[(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]piperazine-1,2-dicarboxylate is sourced from PubChem (CID 131720424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).