(4-aminocyclohexyl) N-[5-[3-[5-[[[(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]propyl]-2-phenylphenyl]carbamate

C47H57N5O7Si — CID 90239782

About (4-aminocyclohexyl) N-[5-[3-[5-[[[(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]propyl]-2-phenylphenyl]carbamate

(4-aminocyclohexyl) N-[5-[3-[5-[[[(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]propyl]-2-phenylphenyl]carbamate (PubChem CID 90239782) has the molecular formula C47H57N5O7Si and a molecular weight of 832.09 g/mol. Its IUPAC name is (4-aminocyclohexyl) N-[5-[3-[5-[[[(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]propyl]-2-phenylphenyl]carbamate.

Molecular Properties

• Compound Name: (4-aminocyclohexyl) N-[5-[3-[5-[[[(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]propyl]-2-phenylphenyl]carbamate
• PubChem CID: 90239782
• Molecular Formula: C47H57N5O7Si
• Molecular Weight: 832.09 g/mol
• Exact Mass: 831.40
• IUPAC Name: (4-aminocyclohexyl) N-[5-[3-[5-[[[(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]propyl]-2-phenylphenyl]carbamate
• SMILES: CC(C)(C)[Si](C)(C)O[C@H](CNCc1ccc2oc(=O)n(CCCc3ccc(-c4ccccc4)c(NC(=O)OC4CCC(N)CC4)c3)c2c1)c1ccc(O)c2[nH]c(=O)ccc12
• InChI: InChI=1S/C47H57N5O7Si/c1-47(2,3)60(4,5)59-42(36-20-22-40(53)44-37(36)21-24-43(54)51-44)29-49-28-31-14-23-41-39(27-31)52(46(56)58-41)25-9-10-30-13-19-35(32-11-7-6-8-12-32)38(26-30)50-45(55)57-34-17-15-33(48)16-18-34/h6-8,11-14,19-24,26-27,33-34,42,49,53H,9-10,15-18,25,28-29,48H2,1-5H3,(H,50,55)(H,51,54)/t33?,34?,42-/m1/s1
• InChIKey: QLAWXLXCCFEIEI-FFWBTSSTSA-N
• XLogP: 9.11
• TPSA: 173.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.09
LogP ≤ 5	9.11
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-aminocyclohexyl) N-[5-[3-[5-[[[(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]propyl]-2-phenylphenyl]carbamate?

The IUPAC name of (4-aminocyclohexyl) N-[5-[3-[5-[[[(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]propyl]-2-phenylphenyl]carbamate (CID 90239782) is (4-aminocyclohexyl) N-[5-[3-[5-[[[(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]propyl]-2-phenylphenyl]carbamate.

What is the SMILES notation for (4-aminocyclohexyl) N-[5-[3-[5-[[[(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]propyl]-2-phenylphenyl]carbamate?

The canonical SMILES for (4-aminocyclohexyl) N-[5-[3-[5-[[[(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]propyl]-2-phenylphenyl]carbamate is CC(C)(C)[Si](C)(C)O[C@H](CNCc1ccc2oc(=O)n(CCCc3ccc(-c4ccccc4)c(NC(=O)OC4CCC(N)CC4)c3)c2c1)c1ccc(O)c2[nH]c(=O)ccc12.

What is the InChIKey of (4-aminocyclohexyl) N-[5-[3-[5-[[[(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]propyl]-2-phenylphenyl]carbamate?

The InChIKey is QLAWXLXCCFEIEI-FFWBTSSTSA-N. The full InChI is InChI=1S/C47H57N5O7Si/c1-47(2,3)60(4,5)59-42(36-20-22-40(53)44-37(36)21-24-43(54)51-44)29-49-28-31-14-23-41-39(27-31)52(46(56)58-41)25-9-10-30-13-19-35(32-11-7-6-8-12-32)38(26-30)50-45(55)57-34-17-15-33(48)16-18-34/h6-8,11-14,19-24,26-27,33-34,42,49,53H,9-10,15-18,25,28-29,48H2,1-5H3,(H,50,55)(H,51,54)/t33?,34?,42-/m1/s1.

What are the key properties of (4-aminocyclohexyl) N-[5-[3-[5-[[[(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]propyl]-2-phenylphenyl]carbamate?

(4-aminocyclohexyl) N-[5-[3-[5-[[[(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]propyl]-2-phenylphenyl]carbamate has a molecular weight of 832.09 g/mol, XLogP of 9.11, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-aminocyclohexyl) N-[5-[3-[5-[[[(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]propyl]-2-phenylphenyl]carbamate is sourced from PubChem (CID 90239782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).