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

C50H61N5O8 — CID 129050319

About [(3aR)-2-[2-[3-[2-[3-[cyclopentyl-[2-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl]amino]-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-[cyclopentyl-[2-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl]amino]-3-oxopropoxy]ethyl]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate (PubChem CID 129050319) has the molecular formula C50H61N5O8 and a molecular weight of 860.06 g/mol. Its IUPAC name is [(3aR)-2-[2-[3-[2-[3-[cyclopentyl-[2-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl]amino]-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-[cyclopentyl-[2-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl]amino]-3-oxopropoxy]ethyl]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate
• PubChem CID: 129050319
• Molecular Formula: C50H61N5O8
• Molecular Weight: 860.06 g/mol
• Exact Mass: 859.45
• IUPAC Name: [(3aR)-2-[2-[3-[2-[3-[cyclopentyl-[2-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl]amino]-3-oxopropoxy]ethyl]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate
• SMILES: O=C1COc2c([C@@H](O)CNCCN(C(=O)CCOCCc3cccc(CCN4CC5CC(OC(=O)Nc6ccccc6-c6ccccc6)C[C@H]5C4)c3)C3CCCC3)ccc(O)c2N1
• InChI: InChI=1S/C50H61N5O8/c56-44-18-17-42(49-48(44)53-46(58)33-62-49)45(57)30-51-22-24-55(39-13-4-5-14-39)47(59)21-26-61-25-20-35-10-8-9-34(27-35)19-23-54-31-37-28-40(29-38(37)32-54)63-50(60)52-43-16-7-6-15-41(43)36-11-2-1-3-12-36/h1-3,6-12,15-18,27,37-40,45,51,56-57H,4-5,13-14,19-26,28-33H2,(H,52,60)(H,53,58)/t37-,38?,40?,45-/m0/s1
• InChIKey: XVRJNQUOZOPVDS-XAGPCZLJSA-N
• XLogP: 6.94
• TPSA: 161.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.06
LogP ≤ 5	6.94
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-[cyclopentyl-[2-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl]amino]-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-[cyclopentyl-[2-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl]amino]-3-oxopropoxy]ethyl]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate (CID 129050319) is [(3aR)-2-[2-[3-[2-[3-[cyclopentyl-[2-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl]amino]-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-[cyclopentyl-[2-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl]amino]-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-[cyclopentyl-[2-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl]amino]-3-oxopropoxy]ethyl]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate is O=C1COc2c([C@@H](O)CNCCN(C(=O)CCOCCc3cccc(CCN4CC5CC(OC(=O)Nc6ccccc6-c6ccccc6)C[C@H]5C4)c3)C3CCCC3)ccc(O)c2N1.

What is the InChIKey of [(3aR)-2-[2-[3-[2-[3-[cyclopentyl-[2-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl]amino]-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 XVRJNQUOZOPVDS-XAGPCZLJSA-N. The full InChI is InChI=1S/C50H61N5O8/c56-44-18-17-42(49-48(44)53-46(58)33-62-49)45(57)30-51-22-24-55(39-13-4-5-14-39)47(59)21-26-61-25-20-35-10-8-9-34(27-35)19-23-54-31-37-28-40(29-38(37)32-54)63-50(60)52-43-16-7-6-15-41(43)36-11-2-1-3-12-36/h1-3,6-12,15-18,27,37-40,45,51,56-57H,4-5,13-14,19-26,28-33H2,(H,52,60)(H,53,58)/t37-,38?,40?,45-/m0/s1.

What are the key properties of [(3aR)-2-[2-[3-[2-[3-[cyclopentyl-[2-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl]amino]-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-[cyclopentyl-[2-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl]amino]-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 860.06 g/mol, XLogP of 6.94, 19 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-[cyclopentyl-[2-[[(2R)-2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]ethyl]amino]-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 129050319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).