(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

C41H42N6O14S2 — CID 10795823

About (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

(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 (PubChem CID 10795823) has the molecular formula C41H42N6O14S2 and a molecular weight of 906.95 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 10795823
• Molecular Formula: C41H42N6O14S2
• Molecular Weight: 906.95 g/mol
• Exact Mass: 906.22
• IUPAC Name: (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
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(S[C@H]3C[C@@H](C4CN(C(=O)OCc5ccc([N+](=O)[O-])cc5)CCS4)N(C(=O)OCc4ccc([N+](=O)[O-])cc4)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C41H42N6O14S2/c1-23-35-34(24(2)48)38(49)44(35)36(39(50)59-20-25-3-9-28(10-4-25)45(53)54)37(23)63-31-17-32(43(18-31)41(52)61-22-27-7-13-30(14-8-27)47(57)58)33-19-42(15-16-62-33)40(51)60-21-26-5-11-29(12-6-26)46(55)56/h3-14,23-24,31-35,48H,15-22H2,1-2H3/t23-,24-,31+,32+,33?,34-,35-/m1/s1
• InChIKey: NXAKOLIBJXPDLX-OGGLESLDSA-N
• XLogP: 5.79
• TPSA: 255.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	906.95
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

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'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(S[C@H]3C[C@@H](C4CN(C(=O)OCc5ccc([N+](=O)[O-])cc5)CCS4)N(C(=O)OCc4ccc([N+](=O)[O-])cc4)C3)[C@H](C)[C@H]12.

What is the InChIKey of (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?

The InChIKey is NXAKOLIBJXPDLX-OGGLESLDSA-N. The full InChI is InChI=1S/C41H42N6O14S2/c1-23-35-34(24(2)48)38(49)44(35)36(39(50)59-20-25-3-9-28(10-4-25)45(53)54)37(23)63-31-17-32(43(18-31)41(52)61-22-27-7-13-30(14-8-27)47(57)58)33-19-42(15-16-62-33)40(51)60-21-26-5-11-29(12-6-26)46(55)56/h3-14,23-24,31-35,48H,15-22H2,1-2H3/t23-,24-,31+,32+,33?,34-,35-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 906.95 g/mol, XLogP of 5.79, 14 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 10795823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).