1-[3-[4-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]butyl]phenyl]cyclohexane-1-carboxylic acid

C41H53N5O5Si — CID 160517219

About 1-[3-[4-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]butyl]phenyl]cyclohexane-1-carboxylic acid

1-[3-[4-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]butyl]phenyl]cyclohexane-1-carboxylic acid (PubChem CID 160517219) has the molecular formula C41H53N5O5Si and a molecular weight of 723.99 g/mol. Its IUPAC name is 1-[3-[4-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]butyl]phenyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[4-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]butyl]phenyl]cyclohexane-1-carboxylic acid
• PubChem CID: 160517219
• Molecular Formula: C41H53N5O5Si
• Molecular Weight: 723.99 g/mol
• Exact Mass: 723.38
• IUPAC Name: 1-[3-[4-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]butyl]phenyl]cyclohexane-1-carboxylic acid
• SMILES: CC(C)(C)[Si](C)(C)O[C@@H](CNCc1ccc2c(c1)nnn2CCCCc1cccc(C2(C(=O)O)CCCCC2)c1)c1ccc(O)c2[nH]c(=O)ccc12
• InChI: InChI=1S/C41H53N5O5Si/c1-40(2,3)52(4,5)51-36(31-16-19-35(47)38-32(31)17-20-37(48)43-38)27-42-26-29-15-18-34-33(25-29)44-45-46(34)23-10-7-12-28-13-11-14-30(24-28)41(39(49)50)21-8-6-9-22-41/h11,13-20,24-25,36,42,47H,6-10,12,21-23,26-27H2,1-5H3,(H,43,48)(H,49,50)/t36-/m0/s1
• InChIKey: QTUQZQMVPDKGGC-BHVANESWSA-N
• XLogP: 8.14
• TPSA: 142.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.99
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 1-[3-[4-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]butyl]phenyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 1-[3-[4-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]butyl]phenyl]cyclohexane-1-carboxylic acid (CID 160517219) is 1-[3-[4-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]butyl]phenyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 1-[3-[4-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]butyl]phenyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 1-[3-[4-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]butyl]phenyl]cyclohexane-1-carboxylic acid is CC(C)(C)[Si](C)(C)O[C@@H](CNCc1ccc2c(c1)nnn2CCCCc1cccc(C2(C(=O)O)CCCCC2)c1)c1ccc(O)c2[nH]c(=O)ccc12.

What is the InChIKey of 1-[3-[4-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]butyl]phenyl]cyclohexane-1-carboxylic acid?

The InChIKey is QTUQZQMVPDKGGC-BHVANESWSA-N. The full InChI is InChI=1S/C41H53N5O5Si/c1-40(2,3)52(4,5)51-36(31-16-19-35(47)38-32(31)17-20-37(48)43-38)27-42-26-29-15-18-34-33(25-29)44-45-46(34)23-10-7-12-28-13-11-14-30(24-28)41(39(49)50)21-8-6-9-22-41/h11,13-20,24-25,36,42,47H,6-10,12,21-23,26-27H2,1-5H3,(H,43,48)(H,49,50)/t36-/m0/s1.

What are the key properties of 1-[3-[4-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]butyl]phenyl]cyclohexane-1-carboxylic acid?

1-[3-[4-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]butyl]phenyl]cyclohexane-1-carboxylic acid has a molecular weight of 723.99 g/mol, XLogP of 8.14, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[5-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzotriazol-1-yl]butyl]phenyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 160517219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).