2-[2-[(S)-(2-amino-2-methylpropoxy)-(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-N-[(S)-(2,4-dimethylphenyl)-phenylmethyl]acetamide;2-[2-[(R)-(2-amino-2-methylpropoxy)-(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-N-[(S)-(2,4-dimethylphenyl)-phenylmethyl]acetamide

C70H78N6O8 — CID 157498866

IUPAC2-[2-[(S)-(2-amino-2-methylpropoxy)-(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-N-[(S)-(2,4-dimethylphenyl)-phenylmethyl]acetamide;2-[2-[(R)-(2-amino-2-methylpropoxy)-(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-N-[(S)-(2,4-dimethylphenyl)-phenylmethyl]acetamide
SMILESCc1ccc([C@@H](NC(=O)Cc2ccc3oc([C@@H](OCC(C)(C)N)c4c(C)noc4C)cc3c2)c2ccccc2)c(C)c1.Cc1ccc([C@@H](NC(=O)Cc2ccc3oc([C@H](OCC(C)(C)N)c4c(C)noc4C)cc3c2)c2ccccc2)c(C)c1
InChIInChI=1S/2C35H39N3O4/c2*1-21-12-14-28(22(2)16-21)33(26-10-8-7-9-11-26)37-31(39)18-25-13-15-29-27(17-25)19-30(41-29)34(40-20-35(5,6)36)32-23(3)38-42-24(32)4/h2*7-17,19,33-34H,18,20,36H2,1-6H3,(H,37,39)/t33-,34+;33-,34-/m00/s1
InChIKeyBYDXKJAPJDDCAW-UULGABMASA-N
MW1131.43 g/mol
LogP13.89
Rot. Bonds20

About 2-[2-[(S)-(2-amino-2-methylpropoxy)-(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-N-[(S)-(2,4-dimethylphenyl)-phenylmethyl]acetamide;2-[2-[(R)-(2-amino-2-methylpropoxy)-(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-N-[(S)-(2,4-dimethylphenyl)-phenylmethyl]acetamide

2-[2-[(S)-(2-amino-2-methylpropoxy)-(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-N-[(S)-(2,4-dimethylphenyl)-phenylmethyl]acetamide;2-[2-[(R)-(2-amino-2-methylpropoxy)-(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-N-[(S)-(2,4-dimethylphenyl)-phenylmethyl]acetamide (PubChem CID 157498866) has the molecular formula C70H78N6O8 and a molecular weight of 1131.43 g/mol. Its IUPAC name is 2-[2-[(S)-(2-amino-2-methylpropoxy)-(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-N-[(S)-(2,4-dimethylphenyl)-phenylmethyl]acetamide;2-[2-[(R)-(2-amino-2-methylpropoxy)-(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-N-[(S)-(2,4-dimethylphenyl)-phenylmethyl]acetamide.

Molecular Properties

Compound Name2-[2-[(S)-(2-amino-2-methylpropoxy)-(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-N-[(S)-(2,4-dimethylphenyl)-phenylmethyl]acetamide;2-[2-[(R)-(2-amino-2-methylpropoxy)-(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-N-[(S)-(2,4-dimethylphenyl)-phenylmethyl]acetamide
PubChem CID157498866
Molecular FormulaC70H78N6O8
Molecular Weight1131.43 g/mol
Exact Mass1130.59
IUPAC Name2-[2-[(S)-(2-amino-2-methylpropoxy)-(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-N-[(S)-(2,4-dimethylphenyl)-phenylmethyl]acetamide;2-[2-[(R)-(2-amino-2-methylpropoxy)-(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-N-[(S)-(2,4-dimethylphenyl)-phenylmethyl]acetamide
SMILESCc1ccc([C@@H](NC(=O)Cc2ccc3oc([C@@H](OCC(C)(C)N)c4c(C)noc4C)cc3c2)c2ccccc2)c(C)c1.Cc1ccc([C@@H](NC(=O)Cc2ccc3oc([C@H](OCC(C)(C)N)c4c(C)noc4C)cc3c2)c2ccccc2)c(C)c1
InChIInChI=1S/2C35H39N3O4/c2*1-21-12-14-28(22(2)16-21)33(26-10-8-7-9-11-26)37-31(39)18-25-13-15-29-27(17-25)19-30(41-29)34(40-20-35(5,6)36)32-23(3)38-42-24(32)4/h2*7-17,19,33-34H,18,20,36H2,1-6H3,(H,37,39)/t33-,34+;33-,34-/m00/s1
InChIKeyBYDXKJAPJDDCAW-UULGABMASA-N
XLogP13.89
TPSA207.04 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001131.43
LogP ≤ 513.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 2-[2-[(S)-(2-amino-2-methylpropoxy)-(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-N-[(S)-(2,4-dimethylphenyl)-phenylmethyl]acetamide;2-[2-[(R)-(2-amino-2-methylpropoxy)-(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-N-[(S)-(2,4-dimethylphenyl)-phenylmethyl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

2-(2-((S)-(3,5-Dimethylisoxazol-4-yl)(hydroxy)methyl)benzofuran-5-yl)-N-((S)-(2,4-dimethylphenyl)(phenyl)methyl)acetamide
CID 71247311
2-(2-((3,5-dimethylisoxazol-4-yl)(hydroxy)methyl)benzofuran-5-yl)-N-((2,4-dimethylphenyl)(phenyl)methyl)acetamide
CID 71247312
2-[(3,5-Dimethyl-4-isoxazolyl)hydroxymethyl]-n-[(s)-(2,4-dimethylphenyl)phenylmethyl]-5-benzofuranacetamide
CID 71247430
2-[2-[(S)-(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-N-[(R)-(2,4-dimethylphenyl)-phenylmethyl]acetamide
CID 171353052
1-[(3,5-dimethyl-1,2-oxazol-4-yl)-[5-[2-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]amino]-2-oxoethyl]-7-fluoro-1-benzofuran-2-yl]methoxy]cyclopropane-1-carboxylic acid
CID 71246617
1-[(3,5-Dimethyl-1,2-oxazol-4-yl)-[5-[2-[[(2,4-dimethylphenyl)-phenylmethyl]amino]-2-oxoethyl]-7-fluoro-1-benzofuran-2-yl]methoxy]cyclopropane-1-carboxylic acid
CID 71246618
2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-N-[(2,4-dimethylphenyl)-(4-fluorophenyl)methyl]acetamide
CID 71246805
ethyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)-[5-[2-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]amino]-2-oxoethyl]-7-fluoro-1-benzofuran-2-yl]methoxy]cyclopropane-1-carboxylate
CID 71247009
1-[1-(3,5-Dimethyl-1,2-oxazol-4-yl)-1-[5-[2-[[(2,4-dimethylphenyl)-phenylmethyl]amino]-2-oxoethyl]-7-fluoro-1-benzofuran-2-yl]propoxy]cyclopropane-1-carboxylic acid
CID 71247010
2-(2-((3,5-dimethylisoxazol-4-yl)(hydroxy)methyl)-7-fluorobenzofuran-5-yl)-N-((S)-(2,4-dimethylphenyl)(phenyl)methyl)acetamide
CID 71247282
2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-7-fluoro-1-benzofuran-5-yl]-N-[(2,4-dimethylphenyl)-phenylmethyl]acetamide
CID 71247283
2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-N-[4-methyl-1-[4-methyl-2-(trifluoromethyl)phenyl]pentyl]acetamide
CID 71250388

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(S)-(2-amino-2-methylpropoxy)-(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-N-[(S)-(2,4-dimethylphenyl)-phenylmethyl]acetamide;2-[2-[(R)-(2-amino-2-methylpropoxy)-(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-N-[(S)-(2,4-dimethylphenyl)-phenylmethyl]acetamide?
The IUPAC name of 2-[2-[(S)-(2-amino-2-methylpropoxy)-(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-N-[(S)-(2,4-dimethylphenyl)-phenylmethyl]acetamide;2-[2-[(R)-(2-amino-2-methylpropoxy)-(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-N-[(S)-(2,4-dimethylphenyl)-phenylmethyl]acetamide (CID 157498866) is 2-[2-[(S)-(2-amino-2-methylpropoxy)-(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-N-[(S)-(2,4-dimethylphenyl)-phenylmethyl]acetamide;2-[2-[(R)-(2-amino-2-methylpropoxy)-(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-N-[(S)-(2,4-dimethylphenyl)-phenylmethyl]acetamide.
What is the SMILES notation for 2-[2-[(S)-(2-amino-2-methylpropoxy)-(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-N-[(S)-(2,4-dimethylphenyl)-phenylmethyl]acetamide;2-[2-[(R)-(2-amino-2-methylpropoxy)-(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-N-[(S)-(2,4-dimethylphenyl)-phenylmethyl]acetamide?
The canonical SMILES for 2-[2-[(S)-(2-amino-2-methylpropoxy)-(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-N-[(S)-(2,4-dimethylphenyl)-phenylmethyl]acetamide;2-[2-[(R)-(2-amino-2-methylpropoxy)-(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-N-[(S)-(2,4-dimethylphenyl)-phenylmethyl]acetamide is Cc1ccc([C@@H](NC(=O)Cc2ccc3oc([C@@H](OCC(C)(C)N)c4c(C)noc4C)cc3c2)c2ccccc2)c(C)c1.Cc1ccc([C@@H](NC(=O)Cc2ccc3oc([C@H](OCC(C)(C)N)c4c(C)noc4C)cc3c2)c2ccccc2)c(C)c1.
What is the InChIKey of 2-[2-[(S)-(2-amino-2-methylpropoxy)-(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-N-[(S)-(2,4-dimethylphenyl)-phenylmethyl]acetamide;2-[2-[(R)-(2-amino-2-methylpropoxy)-(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-N-[(S)-(2,4-dimethylphenyl)-phenylmethyl]acetamide?
The InChIKey is BYDXKJAPJDDCAW-UULGABMASA-N. The full InChI is InChI=1S/2C35H39N3O4/c2*1-21-12-14-28(22(2)16-21)33(26-10-8-7-9-11-26)37-31(39)18-25-13-15-29-27(17-25)19-30(41-29)34(40-20-35(5,6)36)32-23(3)38-42-24(32)4/h2*7-17,19,33-34H,18,20,36H2,1-6H3,(H,37,39)/t33-,34+;33-,34-/m00/s1.
What are the key properties of 2-[2-[(S)-(2-amino-2-methylpropoxy)-(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-N-[(S)-(2,4-dimethylphenyl)-phenylmethyl]acetamide;2-[2-[(R)-(2-amino-2-methylpropoxy)-(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-N-[(S)-(2,4-dimethylphenyl)-phenylmethyl]acetamide?
2-[2-[(S)-(2-amino-2-methylpropoxy)-(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-N-[(S)-(2,4-dimethylphenyl)-phenylmethyl]acetamide;2-[2-[(R)-(2-amino-2-methylpropoxy)-(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-N-[(S)-(2,4-dimethylphenyl)-phenylmethyl]acetamide has a molecular weight of 1131.43 g/mol, XLogP of 13.89, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(S)-(2-amino-2-methylpropoxy)-(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-N-[(S)-(2,4-dimethylphenyl)-phenylmethyl]acetamide;2-[2-[(R)-(2-amino-2-methylpropoxy)-(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-N-[(S)-(2,4-dimethylphenyl)-phenylmethyl]acetamide is sourced from PubChem (CID 157498866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).