[(3aR,6aS)-2-[2-[3-[2-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl-ethylamino]-3-oxopropoxy]ethyl]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate

C54H71N5O7Si — CID 175318068

About [(3aR,6aS)-2-[2-[3-[2-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl-ethylamino]-3-oxopropoxy]ethyl]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate

[(3aR,6aS)-2-[2-[3-[2-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl-ethylamino]-3-oxopropoxy]ethyl]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate (PubChem CID 175318068) has the molecular formula C54H71N5O7Si and a molecular weight of 930.28 g/mol. Its IUPAC name is [(3aR,6aS)-2-[2-[3-[2-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl-ethylamino]-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,6aS)-2-[2-[3-[2-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl-ethylamino]-3-oxopropoxy]ethyl]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate
• PubChem CID: 175318068
• Molecular Formula: C54H71N5O7Si
• Molecular Weight: 930.28 g/mol
• Exact Mass: 929.51
• IUPAC Name: [(3aR,6aS)-2-[2-[3-[2-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl-ethylamino]-3-oxopropoxy]ethyl]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate
• SMILES: CCN(CCNC[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(O)c2[nH]c(=O)ccc12)C(=O)CCOCCc1cccc(CCN2C[C@H]3CC(OC(=O)Nc4ccccc4-c4ccccc4)C[C@H]3C2)c1
• InChI: InChI=1S/C54H71N5O7Si/c1-7-59(29-27-55-35-49(66-67(5,6)54(2,3)4)45-20-22-48(60)52-46(45)21-23-50(61)57-52)51(62)26-31-64-30-25-39-15-13-14-38(32-39)24-28-58-36-41-33-43(34-42(41)37-58)65-53(63)56-47-19-12-11-18-44(47)40-16-9-8-10-17-40/h8-23,32,41-43,49,55,60H,7,24-31,33-37H2,1-6H3,(H,56,63)(H,57,61)/t41-,42+,43?,49-/m0/s1
• InChIKey: GEIDPQRFEGTGAT-PPXBLLQESA-N
• XLogP: 9.55
• TPSA: 145.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	930.28
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2-[2-[3-[2-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl-ethylamino]-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,6aS)-2-[2-[3-[2-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl-ethylamino]-3-oxopropoxy]ethyl]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate (CID 175318068) is [(3aR,6aS)-2-[2-[3-[2-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl-ethylamino]-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,6aS)-2-[2-[3-[2-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl-ethylamino]-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,6aS)-2-[2-[3-[2-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl-ethylamino]-3-oxopropoxy]ethyl]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate is CCN(CCNC[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(O)c2[nH]c(=O)ccc12)C(=O)CCOCCc1cccc(CCN2C[C@H]3CC(OC(=O)Nc4ccccc4-c4ccccc4)C[C@H]3C2)c1.

What is the InChIKey of [(3aR,6aS)-2-[2-[3-[2-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl-ethylamino]-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 GEIDPQRFEGTGAT-PPXBLLQESA-N. The full InChI is InChI=1S/C54H71N5O7Si/c1-7-59(29-27-55-35-49(66-67(5,6)54(2,3)4)45-20-22-48(60)52-46(45)21-23-50(61)57-52)51(62)26-31-64-30-25-39-15-13-14-38(32-39)24-28-58-36-41-33-43(34-42(41)37-58)65-53(63)56-47-19-12-11-18-44(47)40-16-9-8-10-17-40/h8-23,32,41-43,49,55,60H,7,24-31,33-37H2,1-6H3,(H,56,63)(H,57,61)/t41-,42+,43?,49-/m0/s1.

What are the key properties of [(3aR,6aS)-2-[2-[3-[2-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl-ethylamino]-3-oxopropoxy]ethyl]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate?

[(3aR,6aS)-2-[2-[3-[2-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl-ethylamino]-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 930.28 g/mol, XLogP of 9.55, 21 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,6aS)-2-[2-[3-[2-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl-ethylamino]-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 175318068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).