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

C38H46N4O3 — CID 68699043

IUPACN-[(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
SMILESCOCC(=O)N[C@@H](Cc1ccc(Nc2cc(-c3ccccc3)cc(C)n2)cc1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CC1
InChIInChI=1S/C38H46N4O3/c1-26-20-29(28-10-7-6-8-11-28)22-35(40-26)41-32-16-14-27(15-17-32)21-33(42-36(44)25-45-5)34(43)24-39-38(18-19-38)31-13-9-12-30(23-31)37(2,3)4/h6-17,20,22-23,33-34,39,43H,18-19,21,24-25H2,1-5H3,(H,40,41)(H,42,44)/t33-,34+/m0/s1
InChIKeyAOJRWBFNCOMEIT-SZAHLOSFSA-N
MW606.81 g/mol
LogP6.41
Rot. Bonds13

About 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

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 (PubChem CID 68699043) has the molecular formula C38H46N4O3 and a molecular weight of 606.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID68699043
Molecular FormulaC38H46N4O3
Molecular Weight606.81 g/mol
Exact Mass606.36
IUPAC NameN-[(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
SMILESCOCC(=O)N[C@@H](Cc1ccc(Nc2cc(-c3ccccc3)cc(C)n2)cc1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CC1
InChIInChI=1S/C38H46N4O3/c1-26-20-29(28-10-7-6-8-11-28)22-35(40-26)41-32-16-14-27(15-17-32)21-33(42-36(44)25-45-5)34(43)24-39-38(18-19-38)31-13-9-12-30(23-31)37(2,3)4/h6-17,20,22-23,33-34,39,43H,18-19,21,24-25H2,1-5H3,(H,40,41)(H,42,44)/t33-,34+/m0/s1
InChIKeyAOJRWBFNCOMEIT-SZAHLOSFSA-N
XLogP6.41
TPSA95.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.81
LogP ≤ 56.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
N-[(2S,3S)-3-hydroxy-1-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]-2-methoxyacetamide
CID 68697925
tert-butyl N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate
CID 86644019
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[1-(3-methoxyphenyl)cyclopropyl]amino]-1-phenylbutan-2-yl]carbamate
CID 91254054
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
[4-[[5-(3-tert-butylphenyl)-6,7-dihydro-4H-1,2-benzoxazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamic acid
CID 69344366
methyl N-[4-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-4-(3-tert-butylphenyl)cyclohexyl]carbamate
CID 11432747
3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-5-methyl-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 155136889
N-[4-[[1-(3-tert-butylphenyl)-4-(methoxyamino)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 11443763
N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)-4-hydroxycyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 45486960
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-[(3S)-4-[[5-(3-tert-butylphenyl)-1,4,6,7-tetrahydroindazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
CID 68978869

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCC(=O)N[C@@H](Cc1ccc(Nc2cc(-c3ccccc3)cc(C)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-[(6-methyl-4-phenyl-2-pyridinyl)amino]phenyl]butan-2-yl]-2-methoxyacetamide?
The InChIKey is AOJRWBFNCOMEIT-SZAHLOSFSA-N. The full InChI is InChI=1S/C38H46N4O3/c1-26-20-29(28-10-7-6-8-11-28)22-35(40-26)41-32-16-14-27(15-17-32)21-33(42-36(44)25-45-5)34(43)24-39-38(18-19-38)31-13-9-12-30(23-31)37(2,3)4/h6-17,20,22-23,33-34,39,43H,18-19,21,24-25H2,1-5H3,(H,40,41)(H,42,44)/t33-,34+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 606.81 g/mol, XLogP of 6.41, 13 rotatable bonds, 4 hydrogen bond donors, and 6 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-[(6-methyl-4-phenyl-2-pyridinyl)amino]phenyl]butan-2-yl]-2-methoxyacetamide is sourced from PubChem (CID 68699043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).