[4-(tert-butylamino)cyclohexyl] N-[5-[(E)-4-[6-[[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]but-1-enyl]-2-phenylphenyl]carbamate

C52H65N5O7Si — CID 90239882

About [4-(tert-butylamino)cyclohexyl] N-[5-[(E)-4-[6-[[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]but-1-enyl]-2-phenylphenyl]carbamate

[4-(tert-butylamino)cyclohexyl] N-[5-[(E)-4-[6-[[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]but-1-enyl]-2-phenylphenyl]carbamate (PubChem CID 90239882) has the molecular formula C52H65N5O7Si and a molecular weight of 900.21 g/mol. Its IUPAC name is [4-(tert-butylamino)cyclohexyl] N-[5-[(E)-4-[6-[[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]but-1-enyl]-2-phenylphenyl]carbamate.

Molecular Properties

• Compound Name: [4-(tert-butylamino)cyclohexyl] N-[5-[(E)-4-[6-[[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]but-1-enyl]-2-phenylphenyl]carbamate
• PubChem CID: 90239882
• Molecular Formula: C52H65N5O7Si
• Molecular Weight: 900.21 g/mol
• Exact Mass: 899.47
• IUPAC Name: [4-(tert-butylamino)cyclohexyl] N-[5-[(E)-4-[6-[[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]but-1-enyl]-2-phenylphenyl]carbamate
• SMILES: CC(C)(C)NC1CCC(OC(=O)Nc2cc(/C=C/CCn3c(=O)oc4cc(CNC[C@@H](O[Si](C)(C)C(C)(C)C)c5ccc(O)c6[nH]c(=O)ccc56)ccc43)ccc2-c2ccccc2)CC1
• InChI: InChI=1S/C52H65N5O7Si/c1-51(2,3)56-37-19-21-38(22-20-37)62-49(60)54-42-30-34(17-23-39(42)36-15-10-9-11-16-36)14-12-13-29-57-43-26-18-35(31-45(43)63-50(57)61)32-53-33-46(64-65(7,8)52(4,5)6)40-24-27-44(58)48-41(40)25-28-47(59)55-48/h9-12,14-18,23-28,30-31,37-38,46,53,56,58H,13,19-22,29,32-33H2,1-8H3,(H,54,60)(H,55,59)/b14-12+/t37?,38?,46-/m1/s1
• InChIKey: KTSIVINYRNCHLD-XCBFISTESA-N
• XLogP: 11.01
• TPSA: 159.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.21
LogP ≤ 5	11.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(tert-butylamino)cyclohexyl] N-[5-[(E)-4-[6-[[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]but-1-enyl]-2-phenylphenyl]carbamate?

The IUPAC name of [4-(tert-butylamino)cyclohexyl] N-[5-[(E)-4-[6-[[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]but-1-enyl]-2-phenylphenyl]carbamate (CID 90239882) is [4-(tert-butylamino)cyclohexyl] N-[5-[(E)-4-[6-[[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]but-1-enyl]-2-phenylphenyl]carbamate.

What is the SMILES notation for [4-(tert-butylamino)cyclohexyl] N-[5-[(E)-4-[6-[[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]but-1-enyl]-2-phenylphenyl]carbamate?

The canonical SMILES for [4-(tert-butylamino)cyclohexyl] N-[5-[(E)-4-[6-[[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]but-1-enyl]-2-phenylphenyl]carbamate is CC(C)(C)NC1CCC(OC(=O)Nc2cc(/C=C/CCn3c(=O)oc4cc(CNC[C@@H](O[Si](C)(C)C(C)(C)C)c5ccc(O)c6[nH]c(=O)ccc56)ccc43)ccc2-c2ccccc2)CC1.

What is the InChIKey of [4-(tert-butylamino)cyclohexyl] N-[5-[(E)-4-[6-[[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]but-1-enyl]-2-phenylphenyl]carbamate?

The InChIKey is KTSIVINYRNCHLD-XCBFISTESA-N. The full InChI is InChI=1S/C52H65N5O7Si/c1-51(2,3)56-37-19-21-38(22-20-37)62-49(60)54-42-30-34(17-23-39(42)36-15-10-9-11-16-36)14-12-13-29-57-43-26-18-35(31-45(43)63-50(57)61)32-53-33-46(64-65(7,8)52(4,5)6)40-24-27-44(58)48-41(40)25-28-47(59)55-48/h9-12,14-18,23-28,30-31,37-38,46,53,56,58H,13,19-22,29,32-33H2,1-8H3,(H,54,60)(H,55,59)/b14-12+/t37?,38?,46-/m1/s1.

What are the key properties of [4-(tert-butylamino)cyclohexyl] N-[5-[(E)-4-[6-[[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]but-1-enyl]-2-phenylphenyl]carbamate?

[4-(tert-butylamino)cyclohexyl] N-[5-[(E)-4-[6-[[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]but-1-enyl]-2-phenylphenyl]carbamate has a molecular weight of 900.21 g/mol, XLogP of 11.01, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(tert-butylamino)cyclohexyl] N-[5-[(E)-4-[6-[[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-oxo-1,3-benzoxazol-3-yl]but-1-enyl]-2-phenylphenyl]carbamate is sourced from PubChem (CID 90239882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).