[2-[2-[4-[2-[3-[2-[[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 129050333

IUPAC[2-[2-[4-[2-[3-[2-[[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
SMILESCN(CCNCC(O)c1ccc(O)c2c1OCC(=O)N2)C(=O)CCOCCc1ccc(CCN2CC3CC(OC(=O)Nc4ccccc4-c4ccccc4)CC3C2)cc1
InChIInChI=1S/C46H55N5O8/c1-50(22-20-47-27-41(53)38-15-16-40(52)44-45(38)58-30-42(54)49-44)43(55)19-24-57-23-18-32-13-11-31(12-14-32)17-21-51-28-34-25-36(26-35(34)29-51)59-46(56)48-39-10-6-5-9-37(39)33-7-3-2-4-8-33/h2-16,34-36,41,47,52-53H,17-30H2,1H3,(H,48,56)(H,49,54)
InChIKeyUFLBRFQPWHONML-UHFFFAOYSA-N
MW805.97 g/mol
LogP5.62
Rot. Bonds18

About [2-[2-[4-[2-[3-[2-[[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

[2-[2-[4-[2-[3-[2-[[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 129050333) has the molecular formula C46H55N5O8 and a molecular weight of 805.97 g/mol. Its IUPAC name is [2-[2-[4-[2-[3-[2-[[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[2-[2-[4-[2-[3-[2-[[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 CID129050333
Molecular FormulaC46H55N5O8
Molecular Weight805.97 g/mol
Exact Mass805.41
IUPAC Name[2-[2-[4-[2-[3-[2-[[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
SMILESCN(CCNCC(O)c1ccc(O)c2c1OCC(=O)N2)C(=O)CCOCCc1ccc(CCN2CC3CC(OC(=O)Nc4ccccc4-c4ccccc4)CC3C2)cc1
InChIInChI=1S/C46H55N5O8/c1-50(22-20-47-27-41(53)38-15-16-40(52)44-45(38)58-30-42(54)49-44)43(55)19-24-57-23-18-32-13-11-31(12-14-32)17-21-51-28-34-25-36(26-35(34)29-51)59-46(56)48-39-10-6-5-9-37(39)33-7-3-2-4-8-33/h2-16,34-36,41,47,52-53H,17-30H2,1H3,(H,48,56)(H,49,54)
InChIKeyUFLBRFQPWHONML-UHFFFAOYSA-N
XLogP5.62
TPSA161.93 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.97
LogP ≤ 55.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [2-[2-[4-[2-[3-[2-[[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[4-[2-[3-[2-[[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 [2-[2-[4-[2-[3-[2-[[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 129050333) is [2-[2-[4-[2-[3-[2-[[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 [2-[2-[4-[2-[3-[2-[[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 [2-[2-[4-[2-[3-[2-[[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(CCNCC(O)c1ccc(O)c2c1OCC(=O)N2)C(=O)CCOCCc1ccc(CCN2CC3CC(OC(=O)Nc4ccccc4-c4ccccc4)CC3C2)cc1.
What is the InChIKey of [2-[2-[4-[2-[3-[2-[[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 UFLBRFQPWHONML-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55N5O8/c1-50(22-20-47-27-41(53)38-15-16-40(52)44-45(38)58-30-42(54)49-44)43(55)19-24-57-23-18-32-13-11-31(12-14-32)17-21-51-28-34-25-36(26-35(34)29-51)59-46(56)48-39-10-6-5-9-37(39)33-7-3-2-4-8-33/h2-16,34-36,41,47,52-53H,17-30H2,1H3,(H,48,56)(H,49,54).
What are the key properties of [2-[2-[4-[2-[3-[2-[[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?
[2-[2-[4-[2-[3-[2-[[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 [2-[2-[4-[2-[3-[2-[[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 129050333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).