N-[(2S,3R)-3-hydroxy-1-(4-hydroxyphenyl)-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide

C27H38N2O3 — CID 10343106

IUPACN-[(2S,3R)-3-hydroxy-1-(4-hydroxyphenyl)-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1ccc(O)cc1)[C@H](O)CNC1(c2cccc(C(C)C)c2)CCCCC1
InChIInChI=1S/C27H38N2O3/c1-19(2)22-8-7-9-23(17-22)27(14-5-4-6-15-27)28-18-26(32)25(29-20(3)30)16-21-10-12-24(31)13-11-21/h7-13,17,19,25-26,28,31-32H,4-6,14-16,18H2,1-3H3,(H,29,30)/t25-,26+/m0/s1
InChIKeyWALFHHUTJGXJHJ-IZZNHLLZSA-N
MW438.61 g/mol
LogP4.37
Rot. Bonds9

About N-[(2S,3R)-3-hydroxy-1-(4-hydroxyphenyl)-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide

N-[(2S,3R)-3-hydroxy-1-(4-hydroxyphenyl)-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide (PubChem CID 10343106) has the molecular formula C27H38N2O3 and a molecular weight of 438.61 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-(4-hydroxyphenyl)-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-1-(4-hydroxyphenyl)-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide
PubChem CID10343106
Molecular FormulaC27H38N2O3
Molecular Weight438.61 g/mol
Exact Mass438.29
IUPAC NameN-[(2S,3R)-3-hydroxy-1-(4-hydroxyphenyl)-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1ccc(O)cc1)[C@H](O)CNC1(c2cccc(C(C)C)c2)CCCCC1
InChIInChI=1S/C27H38N2O3/c1-19(2)22-8-7-9-23(17-22)27(14-5-4-6-15-27)28-18-26(32)25(29-20(3)30)16-21-10-12-24(31)13-11-21/h7-13,17,19,25-26,28,31-32H,4-6,14-16,18H2,1-3H3,(H,29,30)/t25-,26+/m0/s1
InChIKeyWALFHHUTJGXJHJ-IZZNHLLZSA-N
XLogP4.37
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.61
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide
CID 68539303
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide;hydrochloride
CID 68539302
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-pentan-3-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide
CID 58591333
[3-[1-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexyl]phenyl]boronic acid
CID 70332629
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-iodophenyl)cyclohexyl]amino]butan-2-yl]acetamide
CID 58591323
N-[1-(3,5-difluorophenyl)-4-[[1-[3-[(4-fluorophenyl)methyl]phenyl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide
CID 58591536
N-[(2S,3S)-4-[[1-(3-butan-2-ylphenyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 69471470
tert-butyl N-[(2S,3R)-3-hydroxy-1-(4-nitrophenyl)-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]carbamate
CID 68698097
ethyl 3-[1-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexyl]benzoate
CID 58591289
[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[8-(3-propan-2-ylphenyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]butan-2-yl]carbamic acid
CID 68534479
N-[4-[[1-benzyl-2-oxo-4-(3-propan-2-ylphenyl)piperidin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 69170375
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-pyrrolidin-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide
CID 58591457

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-1-(4-hydroxyphenyl)-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-1-(4-hydroxyphenyl)-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide (CID 10343106) is N-[(2S,3R)-3-hydroxy-1-(4-hydroxyphenyl)-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-(4-hydroxyphenyl)-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-(4-hydroxyphenyl)-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide is CC(=O)N[C@@H](Cc1ccc(O)cc1)[C@H](O)CNC1(c2cccc(C(C)C)c2)CCCCC1.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-(4-hydroxyphenyl)-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide?
The InChIKey is WALFHHUTJGXJHJ-IZZNHLLZSA-N. The full InChI is InChI=1S/C27H38N2O3/c1-19(2)22-8-7-9-23(17-22)27(14-5-4-6-15-27)28-18-26(32)25(29-20(3)30)16-21-10-12-24(31)13-11-21/h7-13,17,19,25-26,28,31-32H,4-6,14-16,18H2,1-3H3,(H,29,30)/t25-,26+/m0/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-1-(4-hydroxyphenyl)-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide?
N-[(2S,3R)-3-hydroxy-1-(4-hydroxyphenyl)-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide has a molecular weight of 438.61 g/mol, XLogP of 4.37, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-hydroxy-1-(4-hydroxyphenyl)-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide is sourced from PubChem (CID 10343106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).