[6-(3-fluoro-4-hydroxyphenyl)-6-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]nonyl]cyclohexa-1,3-dien-1-yl]-piperidin-4-ylcarbamic acid

C36H51FN4O7S — CID 24798190

IUPAC[6-(3-fluoro-4-hydroxyphenyl)-6-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]nonyl]cyclohexa-1,3-dien-1-yl]-piperidin-4-ylcarbamic acid
SMILESCS(=O)(=O)Nc1cc([C@@H](O)CNCCCCCCCCCC2(c3ccc(O)c(F)c3)CC=CC=C2N(C(=O)O)C2CCNCC2)ccc1O
InChIInChI=1S/C36H51FN4O7S/c1-49(47,48)40-30-23-26(12-14-32(30)43)33(44)25-39-20-10-6-4-2-3-5-8-18-36(27-13-15-31(42)29(37)24-27)19-9-7-11-34(36)41(35(45)46)28-16-21-38-22-17-28/h7,9,11-15,23-24,28,33,38-40,42-44H,2-6,8,10,16-22,25H2,1H3,(H,45,46)/t33-,36?/m0/s1
InChIKeyPJMLMVSNJXMVFB-LUEXLKCISA-N
MW702.89 g/mol
LogP5.87
Rot. Bonds18

About [6-(3-fluoro-4-hydroxyphenyl)-6-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]nonyl]cyclohexa-1,3-dien-1-yl]-piperidin-4-ylcarbamic acid

[6-(3-fluoro-4-hydroxyphenyl)-6-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]nonyl]cyclohexa-1,3-dien-1-yl]-piperidin-4-ylcarbamic acid (PubChem CID 24798190) has the molecular formula C36H51FN4O7S and a molecular weight of 702.89 g/mol. Its IUPAC name is [6-(3-fluoro-4-hydroxyphenyl)-6-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]nonyl]cyclohexa-1,3-dien-1-yl]-piperidin-4-ylcarbamic acid.

Molecular Properties

Compound Name[6-(3-fluoro-4-hydroxyphenyl)-6-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]nonyl]cyclohexa-1,3-dien-1-yl]-piperidin-4-ylcarbamic acid
PubChem CID24798190
Molecular FormulaC36H51FN4O7S
Molecular Weight702.89 g/mol
Exact Mass702.35
IUPAC Name[6-(3-fluoro-4-hydroxyphenyl)-6-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]nonyl]cyclohexa-1,3-dien-1-yl]-piperidin-4-ylcarbamic acid
SMILESCS(=O)(=O)Nc1cc([C@@H](O)CNCCCCCCCCCC2(c3ccc(O)c(F)c3)CC=CC=C2N(C(=O)O)C2CCNCC2)ccc1O
InChIInChI=1S/C36H51FN4O7S/c1-49(47,48)40-30-23-26(12-14-32(30)43)33(44)25-39-20-10-6-4-2-3-5-8-18-36(27-13-15-31(42)29(37)24-27)19-9-7-11-34(36)41(35(45)46)28-16-21-38-22-17-28/h7,9,11-15,23-24,28,33,38-40,42-44H,2-6,8,10,16-22,25H2,1H3,(H,45,46)/t33-,36?/m0/s1
InChIKeyPJMLMVSNJXMVFB-LUEXLKCISA-N
XLogP5.87
TPSA171.46 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500702.89
LogP ≤ 55.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-hydroxy-5-[1-hydroxy-2-[4-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]butylamino]ethyl]phenyl]methanesulfonamide;dihydrochloride
CID 21438072
[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
N-[5-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-piperidin-4-ylanilino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
CID 22220328
N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-phenylbutoxy)phenyl]ethylamino]ethyl]phenyl]methanesulfonamide
CID 11317990
N-[2-hydroxy-5-[1-hydroxy-2-[6-(6-quinolin-2-ylhexoxy)hexylamino]ethyl]phenyl]methanesulfonamide
CID 22161748
[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
2-(3,4-dimethoxyphenyl)-3-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propanoic acid
CID 19073140
4-[4-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid
CID 69102642
2-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]acetic acid
CID 10718924
[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
N-[5-[2-[6-[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide
CID 21435549
N-[3-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]propyl]-11-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]undecanamide
CID 54586986

Frequently Asked Questions

What is the IUPAC name of [6-(3-fluoro-4-hydroxyphenyl)-6-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]nonyl]cyclohexa-1,3-dien-1-yl]-piperidin-4-ylcarbamic acid?
The IUPAC name of [6-(3-fluoro-4-hydroxyphenyl)-6-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]nonyl]cyclohexa-1,3-dien-1-yl]-piperidin-4-ylcarbamic acid (CID 24798190) is [6-(3-fluoro-4-hydroxyphenyl)-6-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]nonyl]cyclohexa-1,3-dien-1-yl]-piperidin-4-ylcarbamic acid.
What is the SMILES notation for [6-(3-fluoro-4-hydroxyphenyl)-6-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]nonyl]cyclohexa-1,3-dien-1-yl]-piperidin-4-ylcarbamic acid?
The canonical SMILES for [6-(3-fluoro-4-hydroxyphenyl)-6-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]nonyl]cyclohexa-1,3-dien-1-yl]-piperidin-4-ylcarbamic acid is CS(=O)(=O)Nc1cc([C@@H](O)CNCCCCCCCCCC2(c3ccc(O)c(F)c3)CC=CC=C2N(C(=O)O)C2CCNCC2)ccc1O.
What is the InChIKey of [6-(3-fluoro-4-hydroxyphenyl)-6-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]nonyl]cyclohexa-1,3-dien-1-yl]-piperidin-4-ylcarbamic acid?
The InChIKey is PJMLMVSNJXMVFB-LUEXLKCISA-N. The full InChI is InChI=1S/C36H51FN4O7S/c1-49(47,48)40-30-23-26(12-14-32(30)43)33(44)25-39-20-10-6-4-2-3-5-8-18-36(27-13-15-31(42)29(37)24-27)19-9-7-11-34(36)41(35(45)46)28-16-21-38-22-17-28/h7,9,11-15,23-24,28,33,38-40,42-44H,2-6,8,10,16-22,25H2,1H3,(H,45,46)/t33-,36?/m0/s1.
What are the key properties of [6-(3-fluoro-4-hydroxyphenyl)-6-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]nonyl]cyclohexa-1,3-dien-1-yl]-piperidin-4-ylcarbamic acid?
[6-(3-fluoro-4-hydroxyphenyl)-6-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]nonyl]cyclohexa-1,3-dien-1-yl]-piperidin-4-ylcarbamic acid has a molecular weight of 702.89 g/mol, XLogP of 5.87, 18 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-fluoro-4-hydroxyphenyl)-6-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]nonyl]cyclohexa-1,3-dien-1-yl]-piperidin-4-ylcarbamic acid is sourced from PubChem (CID 24798190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).