[(1R)-2-amino-1-cyclohexylethyl] 1-[[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]benzoyl]amino]-2,3-dihydroindene-1-carboxylate

C44H48N4O7 — CID 129208152

About [(1R)-2-amino-1-cyclohexylethyl] 1-[[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]benzoyl]amino]-2,3-dihydroindene-1-carboxylate

[(1R)-2-amino-1-cyclohexylethyl] 1-[[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]benzoyl]amino]-2,3-dihydroindene-1-carboxylate (PubChem CID 129208152) has the molecular formula C44H48N4O7 and a molecular weight of 744.89 g/mol. Its IUPAC name is [(1R)-2-amino-1-cyclohexylethyl] 1-[[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]benzoyl]amino]-2,3-dihydroindene-1-carboxylate.

Molecular Properties

• Compound Name: [(1R)-2-amino-1-cyclohexylethyl] 1-[[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]benzoyl]amino]-2,3-dihydroindene-1-carboxylate
• PubChem CID: 129208152
• Molecular Formula: C44H48N4O7
• Molecular Weight: 744.89 g/mol
• Exact Mass: 744.35
• IUPAC Name: [(1R)-2-amino-1-cyclohexylethyl] 1-[[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]benzoyl]amino]-2,3-dihydroindene-1-carboxylate
• SMILES: NC[C@H](OC(=O)C1(NC(=O)c2ccc(OCc3ccc(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3)cc2)CCc2ccccc21)C1CCCCC1
• InChI: InChI=1S/C44H48N4O7/c45-24-39(31-7-2-1-3-8-31)55-43(53)44(23-22-30-6-4-5-9-36(30)44)48-42(52)32-14-16-33(17-15-32)54-27-29-12-10-28(11-13-29)25-46-26-38(50)34-18-20-37(49)41-35(34)19-21-40(51)47-41/h4-6,9-21,31,38-39,46,49-50H,1-3,7-8,22-27,45H2,(H,47,51)(H,48,52)/t38-,39-,44?/m0/s1
• InChIKey: QWVSMBBNAIPXBO-CJLUHSCOSA-N
• XLogP: 5.66
• TPSA: 176.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	744.89
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-amino-1-cyclohexylethyl] 1-[[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]benzoyl]amino]-2,3-dihydroindene-1-carboxylate?

The IUPAC name of [(1R)-2-amino-1-cyclohexylethyl] 1-[[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]benzoyl]amino]-2,3-dihydroindene-1-carboxylate (CID 129208152) is [(1R)-2-amino-1-cyclohexylethyl] 1-[[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]benzoyl]amino]-2,3-dihydroindene-1-carboxylate.

What is the SMILES notation for [(1R)-2-amino-1-cyclohexylethyl] 1-[[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]benzoyl]amino]-2,3-dihydroindene-1-carboxylate?

The canonical SMILES for [(1R)-2-amino-1-cyclohexylethyl] 1-[[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]benzoyl]amino]-2,3-dihydroindene-1-carboxylate is NC[C@H](OC(=O)C1(NC(=O)c2ccc(OCc3ccc(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3)cc2)CCc2ccccc21)C1CCCCC1.

What is the InChIKey of [(1R)-2-amino-1-cyclohexylethyl] 1-[[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]benzoyl]amino]-2,3-dihydroindene-1-carboxylate?

The InChIKey is QWVSMBBNAIPXBO-CJLUHSCOSA-N. The full InChI is InChI=1S/C44H48N4O7/c45-24-39(31-7-2-1-3-8-31)55-43(53)44(23-22-30-6-4-5-9-36(30)44)48-42(52)32-14-16-33(17-15-32)54-27-29-12-10-28(11-13-29)25-46-26-38(50)34-18-20-37(49)41-35(34)19-21-40(51)47-41/h4-6,9-21,31,38-39,46,49-50H,1-3,7-8,22-27,45H2,(H,47,51)(H,48,52)/t38-,39-,44?/m0/s1.

What are the key properties of [(1R)-2-amino-1-cyclohexylethyl] 1-[[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]benzoyl]amino]-2,3-dihydroindene-1-carboxylate?

[(1R)-2-amino-1-cyclohexylethyl] 1-[[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]benzoyl]amino]-2,3-dihydroindene-1-carboxylate has a molecular weight of 744.89 g/mol, XLogP of 5.66, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-amino-1-cyclohexylethyl] 1-[[4-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]benzoyl]amino]-2,3-dihydroindene-1-carboxylate is sourced from PubChem (CID 129208152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).