N-[5-[2-[[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-chloro-5-methoxyphenyl]carbamoyloxy]ethyl]-2-phenylphenyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate

C52H65ClN5O10Si- — CID 131744526

About N-[5-[2-[[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-chloro-5-methoxyphenyl]carbamoyloxy]ethyl]-2-phenylphenyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate

N-[5-[2-[[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-chloro-5-methoxyphenyl]carbamoyloxy]ethyl]-2-phenylphenyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate (PubChem CID 131744526) has the molecular formula C52H65ClN5O10Si- and a molecular weight of 983.66 g/mol. Its IUPAC name is N-[5-[2-[[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-chloro-5-methoxyphenyl]carbamoyloxy]ethyl]-2-phenylphenyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: N-[5-[2-[[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-chloro-5-methoxyphenyl]carbamoyloxy]ethyl]-2-phenylphenyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
• PubChem CID: 131744526
• Molecular Formula: C52H65ClN5O10Si-
• Molecular Weight: 983.66 g/mol
• Exact Mass: 982.42
• IUPAC Name: N-[5-[2-[[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-chloro-5-methoxyphenyl]carbamoyloxy]ethyl]-2-phenylphenyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
• SMILES: COc1cc(NC(=O)OCCc2ccc(-c3ccccc3)c(N(C(=O)[O-])C3CCC(NC(=O)OC(C)(C)C)CC3)c2)c(Cl)cc1CNC[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(O)c2[nH]c(=O)ccc12
• InChI: InChI=1S/C52H66ClN5O10Si/c1-51(2,3)67-49(62)55-35-16-18-36(19-17-35)58(50(63)64)42-27-32(15-20-37(42)33-13-11-10-12-14-33)25-26-66-48(61)56-41-29-44(65-7)34(28-40(41)53)30-54-31-45(68-69(8,9)52(4,5)6)38-21-23-43(59)47-39(38)22-24-46(60)57-47/h10-15,20-24,27-29,35-36,45,54,59H,16-19,25-26,30-31H2,1-9H3,(H,55,62)(H,56,61)(H,57,60)(H,63,64)/p-1/t35?,36?,45-/m0/s1
• InChIKey: LCCQBPITQAFVSM-IETALCMYSA-M
• XLogP: 10.19
• TPSA: 203.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	983.66
LogP ≤ 5	10.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-chloro-5-methoxyphenyl]carbamoyloxy]ethyl]-2-phenylphenyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate?

The IUPAC name of N-[5-[2-[[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-chloro-5-methoxyphenyl]carbamoyloxy]ethyl]-2-phenylphenyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate (CID 131744526) is N-[5-[2-[[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-chloro-5-methoxyphenyl]carbamoyloxy]ethyl]-2-phenylphenyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate.

What is the SMILES notation for N-[5-[2-[[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-chloro-5-methoxyphenyl]carbamoyloxy]ethyl]-2-phenylphenyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate?

The canonical SMILES for N-[5-[2-[[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-chloro-5-methoxyphenyl]carbamoyloxy]ethyl]-2-phenylphenyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate is COc1cc(NC(=O)OCCc2ccc(-c3ccccc3)c(N(C(=O)[O-])C3CCC(NC(=O)OC(C)(C)C)CC3)c2)c(Cl)cc1CNC[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(O)c2[nH]c(=O)ccc12.

What is the InChIKey of N-[5-[2-[[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-chloro-5-methoxyphenyl]carbamoyloxy]ethyl]-2-phenylphenyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate?

The InChIKey is LCCQBPITQAFVSM-IETALCMYSA-M. The full InChI is InChI=1S/C52H66ClN5O10Si/c1-51(2,3)67-49(62)55-35-16-18-36(19-17-35)58(50(63)64)42-27-32(15-20-37(42)33-13-11-10-12-14-33)25-26-66-48(61)56-41-29-44(65-7)34(28-40(41)53)30-54-31-45(68-69(8,9)52(4,5)6)38-21-23-43(59)47-39(38)22-24-46(60)57-47/h10-15,20-24,27-29,35-36,45,54,59H,16-19,25-26,30-31H2,1-9H3,(H,55,62)(H,56,61)(H,57,60)(H,63,64)/p-1/t35?,36?,45-/m0/s1.

What are the key properties of N-[5-[2-[[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-chloro-5-methoxyphenyl]carbamoyloxy]ethyl]-2-phenylphenyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate?

N-[5-[2-[[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-chloro-5-methoxyphenyl]carbamoyloxy]ethyl]-2-phenylphenyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate has a molecular weight of 983.66 g/mol, XLogP of 10.19, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-chloro-5-methoxyphenyl]carbamoyloxy]ethyl]-2-phenylphenyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate is sourced from PubChem (CID 131744526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).