N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-3-hydroxy-1-[4-[[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino]phenyl]butan-2-yl]acetamide

C36H43N5O3 — CID 135907795

IUPACN-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-3-hydroxy-1-[4-[[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino]phenyl]butan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1ccc(Nc2cc(C)nc(-c3ccccc3O)n2)cc1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CC1
InChIInChI=1S/C36H43N5O3/c1-23-19-33(41-34(38-23)29-11-6-7-12-31(29)43)40-28-15-13-25(14-16-28)20-30(39-24(2)42)32(44)22-37-36(17-18-36)27-10-8-9-26(21-27)35(3,4)5/h6-16,19,21,30,32,37,43-44H,17-18,20,22H2,1-5H3,(H,39,42)(H,38,40,41)/t30-,32+/m0/s1
InChIKeyBOHVXZQCVAIYOU-XDFJSJKPSA-N
MW593.77 g/mol
LogP5.89
Rot. Bonds11

About N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-3-hydroxy-1-[4-[[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino]phenyl]butan-2-yl]acetamide

N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-3-hydroxy-1-[4-[[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino]phenyl]butan-2-yl]acetamide (PubChem CID 135907795) has the molecular formula C36H43N5O3 and a molecular weight of 593.77 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-3-hydroxy-1-[4-[[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino]phenyl]butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-3-hydroxy-1-[4-[[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino]phenyl]butan-2-yl]acetamide
PubChem CID135907795
Molecular FormulaC36H43N5O3
Molecular Weight593.77 g/mol
Exact Mass593.34
IUPAC NameN-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-3-hydroxy-1-[4-[[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino]phenyl]butan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1ccc(Nc2cc(C)nc(-c3ccccc3O)n2)cc1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CC1
InChIInChI=1S/C36H43N5O3/c1-23-19-33(41-34(38-23)29-11-6-7-12-31(29)43)40-28-15-13-25(14-16-28)20-30(39-24(2)42)32(44)22-37-36(17-18-36)27-10-8-9-26(21-27)35(3,4)5/h6-16,19,21,30,32,37,43-44H,17-18,20,22H2,1-5H3,(H,39,42)(H,38,40,41)/t30-,32+/m0/s1
InChIKeyBOHVXZQCVAIYOU-XDFJSJKPSA-N
XLogP5.89
TPSA119.40 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.77
LogP ≤ 55.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-3-hydroxy-1-[4-[[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino]phenyl]butan-2-yl]acetamide with MolForge

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Related Compounds

N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-3-hydroxy-1-[4-[(6-methyl-4-phenyl-2-pyridinyl)amino]phenyl]butan-2-yl]-2-methoxyacetamide
CID 68699043
N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)-4-hydroxyiminocyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 59733764
tert-butyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate
CID 86644019
N-[4-[[3-(3-tert-butylphenyl)-6-(hydroxyamino)-4,5-dihydro-2H-pyridin-3-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 75116665
N-[4-[[1-(3-tert-butylphenyl)-4-(hydroxyamino)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 11466225
N-[4-[[2-acetyl-5-(3-tert-butylphenyl)-6,7-dihydro-4H-indazol-5-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
CID 58659085
N-[(2S,3R)-3-hydroxy-1-(4-hydroxyphenyl)-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide
CID 10343106
N-[4-[[1-(3-tert-butylphenyl)-4-hydroxy-4-(1,3-thiazol-2-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 58591460
methyl N-[4-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-4-(3-tert-butylphenyl)cyclohexyl]carbamate
CID 11432747
N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)-4-(methanesulfonamido)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 58591377
N-[4-[[1-(3-tert-butylphenyl)-4-(methoxyamino)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 11443763
N-[4-[[5-(3-tert-butylphenyl)-2-(hydroxyamino)-4,6-dihydro-1H-pyrimidin-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 11663398

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-3-hydroxy-1-[4-[[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino]phenyl]butan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-3-hydroxy-1-[4-[[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino]phenyl]butan-2-yl]acetamide (CID 135907795) is N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-3-hydroxy-1-[4-[[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino]phenyl]butan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-3-hydroxy-1-[4-[[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino]phenyl]butan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-3-hydroxy-1-[4-[[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino]phenyl]butan-2-yl]acetamide is CC(=O)N[C@@H](Cc1ccc(Nc2cc(C)nc(-c3ccccc3O)n2)cc1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CC1.
What is the InChIKey of N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-3-hydroxy-1-[4-[[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino]phenyl]butan-2-yl]acetamide?
The InChIKey is BOHVXZQCVAIYOU-XDFJSJKPSA-N. The full InChI is InChI=1S/C36H43N5O3/c1-23-19-33(41-34(38-23)29-11-6-7-12-31(29)43)40-28-15-13-25(14-16-28)20-30(39-24(2)42)32(44)22-37-36(17-18-36)27-10-8-9-26(21-27)35(3,4)5/h6-16,19,21,30,32,37,43-44H,17-18,20,22H2,1-5H3,(H,39,42)(H,38,40,41)/t30-,32+/m0/s1.
What are the key properties of N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-3-hydroxy-1-[4-[[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino]phenyl]butan-2-yl]acetamide?
N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-3-hydroxy-1-[4-[[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino]phenyl]butan-2-yl]acetamide has a molecular weight of 593.77 g/mol, XLogP of 5.89, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)cyclopropyl]amino]-3-hydroxy-1-[4-[[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino]phenyl]butan-2-yl]acetamide is sourced from PubChem (CID 135907795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).