[(3aR)-2-[2-[3-[2-[3-[2-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl-methylamino]-3-oxopropoxy]ethyl]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate

C46H55N5O8 — CID 129050080

About [(3aR)-2-[2-[3-[2-[3-[2-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl-methylamino]-3-oxopropoxy]ethyl]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate

[(3aR)-2-[2-[3-[2-[3-[2-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl-methylamino]-3-oxopropoxy]ethyl]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate (PubChem CID 129050080) has the molecular formula C46H55N5O8 and a molecular weight of 805.97 g/mol. Its IUPAC name is [(3aR)-2-[2-[3-[2-[3-[2-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl-methylamino]-3-oxopropoxy]ethyl]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

• Compound Name: [(3aR)-2-[2-[3-[2-[3-[2-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl-methylamino]-3-oxopropoxy]ethyl]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate
• PubChem CID: 129050080
• Molecular Formula: C46H55N5O8
• Molecular Weight: 805.97 g/mol
• Exact Mass: 805.41
• IUPAC Name: [(3aR)-2-[2-[3-[2-[3-[2-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl-methylamino]-3-oxopropoxy]ethyl]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate
• SMILES: CN(CCNC[C@H](O)c1ccc(O)c2c1OCC(=O)N2)C(=O)CCOCCc1cccc(CCN2CC3CC(OC(=O)Nc4ccccc4-c4ccccc4)C[C@H]3C2)c1
• InChI: InChI=1S/C46H55N5O8/c1-50(21-19-47-27-41(53)38-14-15-40(52)44-45(38)58-30-42(54)49-44)43(55)18-23-57-22-17-32-9-7-8-31(24-32)16-20-51-28-34-25-36(26-35(34)29-51)59-46(56)48-39-13-6-5-12-37(39)33-10-3-2-4-11-33/h2-15,24,34-36,41,47,52-53H,16-23,25-30H2,1H3,(H,48,56)(H,49,54)/t34-,35?,36?,41-/m0/s1
• InChIKey: NPOWVQOXJKCQIJ-LPUMVZOLSA-N
• XLogP: 5.62
• TPSA: 161.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.97
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3aR)-2-[2-[3-[2-[3-[2-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl-methylamino]-3-oxopropoxy]ethyl]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate?

The IUPAC name of [(3aR)-2-[2-[3-[2-[3-[2-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl-methylamino]-3-oxopropoxy]ethyl]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate (CID 129050080) is [(3aR)-2-[2-[3-[2-[3-[2-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl-methylamino]-3-oxopropoxy]ethyl]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate.

What is the SMILES notation for [(3aR)-2-[2-[3-[2-[3-[2-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl-methylamino]-3-oxopropoxy]ethyl]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate?

The canonical SMILES for [(3aR)-2-[2-[3-[2-[3-[2-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl-methylamino]-3-oxopropoxy]ethyl]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate is CN(CCNC[C@H](O)c1ccc(O)c2c1OCC(=O)N2)C(=O)CCOCCc1cccc(CCN2CC3CC(OC(=O)Nc4ccccc4-c4ccccc4)C[C@H]3C2)c1.

What is the InChIKey of [(3aR)-2-[2-[3-[2-[3-[2-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl-methylamino]-3-oxopropoxy]ethyl]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate?

The InChIKey is NPOWVQOXJKCQIJ-LPUMVZOLSA-N. The full InChI is InChI=1S/C46H55N5O8/c1-50(21-19-47-27-41(53)38-14-15-40(52)44-45(38)58-30-42(54)49-44)43(55)18-23-57-22-17-32-9-7-8-31(24-32)16-20-51-28-34-25-36(26-35(34)29-51)59-46(56)48-39-13-6-5-12-37(39)33-10-3-2-4-11-33/h2-15,24,34-36,41,47,52-53H,16-23,25-30H2,1H3,(H,48,56)(H,49,54)/t34-,35?,36?,41-/m0/s1.

What are the key properties of [(3aR)-2-[2-[3-[2-[3-[2-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl-methylamino]-3-oxopropoxy]ethyl]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate?

[(3aR)-2-[2-[3-[2-[3-[2-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl-methylamino]-3-oxopropoxy]ethyl]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 805.97 g/mol, XLogP of 5.62, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR)-2-[2-[3-[2-[3-[2-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl-methylamino]-3-oxopropoxy]ethyl]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 129050080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).