4-[2-[[1-[9-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]nonyl]piperidin-4-yl]-carboxyamino]phenyl]-2-fluorophenolate

C49H68FN4O7SSi- — CID 86619705

IUPAC4-[2-[[1-[9-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]nonyl]piperidin-4-yl]-carboxyamino]phenyl]-2-fluorophenolate
SMILESCC(C)(C)[Si](C)(C)O[C@@H](CNCCCCCCCCCN1CCC(N(C(=O)O)c2ccccc2-c2ccc([O-])c(F)c2)CC1)c1ccc(OCc2ccccc2)c(NS(C)(=O)=O)c1
InChIInChI=1S/C49H69FN4O7SSi/c1-49(2,3)63(5,6)61-47(39-24-26-46(43(34-39)52-62(4,58)59)60-36-37-19-13-12-14-20-37)35-51-29-17-10-8-7-9-11-18-30-53-31-27-40(28-32-53)54(48(56)57)44-22-16-15-21-41(44)38-23-25-45(55)42(50)33-38/h12-16,19-26,33-34,40,47,51-52,55H,7-11,17-18,27-32,35-36H2,1-6H3,(H,56,57)/p-1/t47-/m0/s1
InChIKeyJHZVHDCRQPBNLW-MFERNQICSA-M
MW904.25 g/mol
LogP10.55
Rot. Bonds23

About 4-[2-[[1-[9-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]nonyl]piperidin-4-yl]-carboxyamino]phenyl]-2-fluorophenolate

4-[2-[[1-[9-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]nonyl]piperidin-4-yl]-carboxyamino]phenyl]-2-fluorophenolate (PubChem CID 86619705) has the molecular formula C49H68FN4O7SSi- and a molecular weight of 904.25 g/mol. Its IUPAC name is 4-[2-[[1-[9-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]nonyl]piperidin-4-yl]-carboxyamino]phenyl]-2-fluorophenolate.

Molecular Properties

Compound Name4-[2-[[1-[9-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]nonyl]piperidin-4-yl]-carboxyamino]phenyl]-2-fluorophenolate
PubChem CID86619705
Molecular FormulaC49H68FN4O7SSi-
Molecular Weight904.25 g/mol
Exact Mass903.46
IUPAC Name4-[2-[[1-[9-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]nonyl]piperidin-4-yl]-carboxyamino]phenyl]-2-fluorophenolate
SMILESCC(C)(C)[Si](C)(C)O[C@@H](CNCCCCCCCCCN1CCC(N(C(=O)O)c2ccccc2-c2ccc([O-])c(F)c2)CC1)c1ccc(OCc2ccccc2)c(NS(C)(=O)=O)c1
InChIInChI=1S/C49H69FN4O7SSi/c1-49(2,3)63(5,6)61-47(39-24-26-46(43(34-39)52-62(4,58)59)60-36-37-19-13-12-14-20-37)35-51-29-17-10-8-7-9-11-18-30-53-31-27-40(28-32-53)54(48(56)57)44-22-16-15-21-41(44)38-23-25-45(55)42(50)33-38/h12-16,19-26,33-34,40,47,51-52,55H,7-11,17-18,27-32,35-36H2,1-6H3,(H,56,57)/p-1/t47-/m0/s1
InChIKeyJHZVHDCRQPBNLW-MFERNQICSA-M
XLogP10.55
TPSA143.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.25
LogP ≤ 510.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[2-[[1-[9-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]nonyl]piperidin-4-yl]-carboxyamino]phenyl]-2-fluorophenolate with MolForge

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Related Compounds

N-[1-[9-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]nonyl]piperidin-4-yl]-N-[2-(3-chloro-4-phenylmethoxyphenyl)-4-fluorophenyl]carbamate
CID 86619709
[1-[9-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]nonyl]piperidin-4-yl]-[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamic acid
CID 69272032
N-[5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[10-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]dec-9-enylamino]ethyl]-2-phenylmethoxyphenyl]methanesulfonamide
CID 86616474
2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]-2-(4-methoxyphenyl)acetic acid
CID 18661070
2-[3-[2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]-2-methylpropyl]phenyl]propanoic acid
CID 69288532
[2-chloro-6-(4-hydroxyphenyl)phenyl]-[1-[9-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]nonyl]piperidin-4-yl]carbamic acid
CID 69269469
[1-[3-[5-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]pentylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 66968287
2-[(3S)-1-[9-[[(2S)-2-(3-formamido-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
CID 87181362
2-ethoxy-4-[4-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]phenyl]benzoic acid
CID 69202846
[1-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]nonyl]piperidin-4-yl] N-[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamate
CID 24764458
4-[4-[2-[[2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]propoxy]phenyl]benzoic acid
CID 23134144
N-[5-[(1R)-2-[2-[4-[2-(1-adamantyl)ethoxy]phenyl]ethylamino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-phenylmethoxyphenyl]formamide
CID 86649158

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-[9-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]nonyl]piperidin-4-yl]-carboxyamino]phenyl]-2-fluorophenolate?
The IUPAC name of 4-[2-[[1-[9-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]nonyl]piperidin-4-yl]-carboxyamino]phenyl]-2-fluorophenolate (CID 86619705) is 4-[2-[[1-[9-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]nonyl]piperidin-4-yl]-carboxyamino]phenyl]-2-fluorophenolate.
What is the SMILES notation for 4-[2-[[1-[9-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]nonyl]piperidin-4-yl]-carboxyamino]phenyl]-2-fluorophenolate?
The canonical SMILES for 4-[2-[[1-[9-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]nonyl]piperidin-4-yl]-carboxyamino]phenyl]-2-fluorophenolate is CC(C)(C)[Si](C)(C)O[C@@H](CNCCCCCCCCCN1CCC(N(C(=O)O)c2ccccc2-c2ccc([O-])c(F)c2)CC1)c1ccc(OCc2ccccc2)c(NS(C)(=O)=O)c1.
What is the InChIKey of 4-[2-[[1-[9-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]nonyl]piperidin-4-yl]-carboxyamino]phenyl]-2-fluorophenolate?
The InChIKey is JHZVHDCRQPBNLW-MFERNQICSA-M. The full InChI is InChI=1S/C49H69FN4O7SSi/c1-49(2,3)63(5,6)61-47(39-24-26-46(43(34-39)52-62(4,58)59)60-36-37-19-13-12-14-20-37)35-51-29-17-10-8-7-9-11-18-30-53-31-27-40(28-32-53)54(48(56)57)44-22-16-15-21-41(44)38-23-25-45(55)42(50)33-38/h12-16,19-26,33-34,40,47,51-52,55H,7-11,17-18,27-32,35-36H2,1-6H3,(H,56,57)/p-1/t47-/m0/s1.
What are the key properties of 4-[2-[[1-[9-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]nonyl]piperidin-4-yl]-carboxyamino]phenyl]-2-fluorophenolate?
4-[2-[[1-[9-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]nonyl]piperidin-4-yl]-carboxyamino]phenyl]-2-fluorophenolate has a molecular weight of 904.25 g/mol, XLogP of 10.55, 23 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[1-[9-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]nonyl]piperidin-4-yl]-carboxyamino]phenyl]-2-fluorophenolate is sourced from PubChem (CID 86619705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).