tert-butyl N-(4-aminocyclohexyl)-N-[5-[4-[4-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamate

C53H71N5O6Si — CID 140756170

About tert-butyl N-(4-aminocyclohexyl)-N-[5-[4-[4-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamate

tert-butyl N-(4-aminocyclohexyl)-N-[5-[4-[4-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamate (PubChem CID 140756170) has the molecular formula C53H71N5O6Si and a molecular weight of 902.27 g/mol. Its IUPAC name is tert-butyl N-(4-aminocyclohexyl)-N-[5-[4-[4-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-(4-aminocyclohexyl)-N-[5-[4-[4-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamate
• PubChem CID: 140756170
• Molecular Formula: C53H71N5O6Si
• Molecular Weight: 902.27 g/mol
• Exact Mass: 901.52
• IUPAC Name: tert-butyl N-(4-aminocyclohexyl)-N-[5-[4-[4-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamate
• SMILES: CC(Cc1ccc(NC(=O)CCCc2ccc(-c3ccccc3)c(N(C(=O)OC(C)(C)C)C3CCC(N)CC3)c2)cc1)NC[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(O)c2[nH]c(=O)ccc12
• InChI: InChI=1S/C53H71N5O6Si/c1-35(55-34-47(64-65(8,9)53(5,6)7)43-28-30-46(59)50-44(43)29-31-49(61)57-50)32-37-18-23-40(24-19-37)56-48(60)17-13-14-36-20-27-42(38-15-11-10-12-16-38)45(33-36)58(51(62)63-52(2,3)4)41-25-21-39(54)22-26-41/h10-12,15-16,18-20,23-24,27-31,33,35,39,41,47,55,59H,13-14,17,21-22,25-26,32,34,54H2,1-9H3,(H,56,60)(H,57,61)/t35?,39?,41?,47-/m0/s1
• InChIKey: ZSXLFENYKLJGJO-GFPSRQHVSA-N
• XLogP: 11.16
• TPSA: 159.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.27
LogP ≤ 5	11.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-aminocyclohexyl)-N-[5-[4-[4-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamate?

The IUPAC name of tert-butyl N-(4-aminocyclohexyl)-N-[5-[4-[4-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamate (CID 140756170) is tert-butyl N-(4-aminocyclohexyl)-N-[5-[4-[4-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamate.

What is the SMILES notation for tert-butyl N-(4-aminocyclohexyl)-N-[5-[4-[4-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamate?

The canonical SMILES for tert-butyl N-(4-aminocyclohexyl)-N-[5-[4-[4-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamate is CC(Cc1ccc(NC(=O)CCCc2ccc(-c3ccccc3)c(N(C(=O)OC(C)(C)C)C3CCC(N)CC3)c2)cc1)NC[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(O)c2[nH]c(=O)ccc12.

What is the InChIKey of tert-butyl N-(4-aminocyclohexyl)-N-[5-[4-[4-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamate?

The InChIKey is ZSXLFENYKLJGJO-GFPSRQHVSA-N. The full InChI is InChI=1S/C53H71N5O6Si/c1-35(55-34-47(64-65(8,9)53(5,6)7)43-28-30-46(59)50-44(43)29-31-49(61)57-50)32-37-18-23-40(24-19-37)56-48(60)17-13-14-36-20-27-42(38-15-11-10-12-16-38)45(33-36)58(51(62)63-52(2,3)4)41-25-21-39(54)22-26-41/h10-12,15-16,18-20,23-24,27-31,33,35,39,41,47,55,59H,13-14,17,21-22,25-26,32,34,54H2,1-9H3,(H,56,60)(H,57,61)/t35?,39?,41?,47-/m0/s1.

What are the key properties of tert-butyl N-(4-aminocyclohexyl)-N-[5-[4-[4-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamate?

tert-butyl N-(4-aminocyclohexyl)-N-[5-[4-[4-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamate has a molecular weight of 902.27 g/mol, XLogP of 11.16, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(4-aminocyclohexyl)-N-[5-[4-[4-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamate is sourced from PubChem (CID 140756170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).