(2R)-2-[[(2R)-2-[[2-(2-amino-2-methylpropoxy)acetyl]-methylamino]-3-(1-benzothiophen-3-yl)propanoyl]-methylamino]-3-(4-methoxyphenyl)-N-methylpropanamide

C30H40N4O5S — CID 54445733

IUPAC(2R)-2-[[(2R)-2-[[2-(2-amino-2-methylpropoxy)acetyl]-methylamino]-3-(1-benzothiophen-3-yl)propanoyl]-methylamino]-3-(4-methoxyphenyl)-N-methylpropanamide
SMILESCNC(=O)[C@@H](Cc1ccc(OC)cc1)N(C)C(=O)[C@@H](Cc1csc2ccccc12)N(C)C(=O)COCC(C)(C)N
InChIInChI=1S/C30H40N4O5S/c1-30(2,31)19-39-17-27(35)33(4)25(16-21-18-40-26-10-8-7-9-23(21)26)29(37)34(5)24(28(36)32-3)15-20-11-13-22(38-6)14-12-20/h7-14,18,24-25H,15-17,19,31H2,1-6H3,(H,32,36)/t24-,25-/m1/s1
InChIKeyWRJFTEIQXIUNAL-JWQCQUIFSA-N
MW568.74 g/mol
LogP2.85
Rot. Bonds13

About (2R)-2-[[(2R)-2-[[2-(2-amino-2-methylpropoxy)acetyl]-methylamino]-3-(1-benzothiophen-3-yl)propanoyl]-methylamino]-3-(4-methoxyphenyl)-N-methylpropanamide

(2R)-2-[[(2R)-2-[[2-(2-amino-2-methylpropoxy)acetyl]-methylamino]-3-(1-benzothiophen-3-yl)propanoyl]-methylamino]-3-(4-methoxyphenyl)-N-methylpropanamide (PubChem CID 54445733) has the molecular formula C30H40N4O5S and a molecular weight of 568.74 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-[[2-(2-amino-2-methylpropoxy)acetyl]-methylamino]-3-(1-benzothiophen-3-yl)propanoyl]-methylamino]-3-(4-methoxyphenyl)-N-methylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[(2R)-2-[[2-(2-amino-2-methylpropoxy)acetyl]-methylamino]-3-(1-benzothiophen-3-yl)propanoyl]-methylamino]-3-(4-methoxyphenyl)-N-methylpropanamide
PubChem CID54445733
Molecular FormulaC30H40N4O5S
Molecular Weight568.74 g/mol
Exact Mass568.27
IUPAC Name(2R)-2-[[(2R)-2-[[2-(2-amino-2-methylpropoxy)acetyl]-methylamino]-3-(1-benzothiophen-3-yl)propanoyl]-methylamino]-3-(4-methoxyphenyl)-N-methylpropanamide
SMILESCNC(=O)[C@@H](Cc1ccc(OC)cc1)N(C)C(=O)[C@@H](Cc1csc2ccccc12)N(C)C(=O)COCC(C)(C)N
InChIInChI=1S/C30H40N4O5S/c1-30(2,31)19-39-17-27(35)33(4)25(16-21-18-40-26-10-8-7-9-23(21)26)29(37)34(5)24(28(36)32-3)15-20-11-13-22(38-6)14-12-20/h7-14,18,24-25H,15-17,19,31H2,1-6H3,(H,32,36)/t24-,25-/m1/s1
InChIKeyWRJFTEIQXIUNAL-JWQCQUIFSA-N
XLogP2.85
TPSA114.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.74
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[[(2R)-2-[[2-(2-amino-2-methylpropoxy)acetyl]-methylamino]-3-(1-benzothiophen-3-yl)propanoyl]-methylamino]-3-(4-methoxyphenyl)-N-methylpropanamide with MolForge

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Related Compounds

(2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-[[2-(2,2-dimethylpropoxy)acetyl]-methylamino]propanoyl]-methylamino]-N-methyl-3-phenylpropanamide
CID 59042505
(2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-[methyl-[2-(pyrrolidin-2-ylmethoxy)acetyl]amino]propanoyl]-methylamino]-N-methyl-3-phenylpropanamide
CID 54244155
N-[(2R)-3-(1-benzothiophen-3-yl)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-N,5,5-trimethylhex-2-enamide
CID 54062971
[6-[[(2R)-3-(1-benzothiophen-3-yl)-1-[methyl-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-2-methyl-6-oxohex-4-en-2-yl]carbamic acid
CID 70008424
3-(1-aminoethyl)-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-N-methylbenzamide
CID 54445860
3-[[2-[[2-[[2-(2-amino-2-methylpropoxy)acetyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-phenylpropanoyl]amino]propyl acetate
CID 22327172
2-[[(2R)-2-[[2-(2-aminobutoxy)acetyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-N-methyl-3-phenylpropanamide
CID 67724345
(E)-5-amino-N-[(2R)-1-[[(2R)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide
CID 59057145
1-(1-benzothiophen-3-yl)-3-(4-methoxyphenyl)propan-2-ol
CID 63738831
(E)-5-amino-N-[3-(4-methoxyphenyl)-1-[methyl-[1-(methylamino)-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]amino]-1-oxopropan-2-yl]-N,5-dimethylhex-2-enamide
CID 20827448
(E)-5-amino-N,5-dimethyl-N-[1-[methyl-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hex-2-enamide
CID 20827489
(E)-5-amino-N,5-dimethyl-N-[1-[methyl-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide
CID 20681005

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-2-[[2-(2-amino-2-methylpropoxy)acetyl]-methylamino]-3-(1-benzothiophen-3-yl)propanoyl]-methylamino]-3-(4-methoxyphenyl)-N-methylpropanamide?
The IUPAC name of (2R)-2-[[(2R)-2-[[2-(2-amino-2-methylpropoxy)acetyl]-methylamino]-3-(1-benzothiophen-3-yl)propanoyl]-methylamino]-3-(4-methoxyphenyl)-N-methylpropanamide (CID 54445733) is (2R)-2-[[(2R)-2-[[2-(2-amino-2-methylpropoxy)acetyl]-methylamino]-3-(1-benzothiophen-3-yl)propanoyl]-methylamino]-3-(4-methoxyphenyl)-N-methylpropanamide.
What is the SMILES notation for (2R)-2-[[(2R)-2-[[2-(2-amino-2-methylpropoxy)acetyl]-methylamino]-3-(1-benzothiophen-3-yl)propanoyl]-methylamino]-3-(4-methoxyphenyl)-N-methylpropanamide?
The canonical SMILES for (2R)-2-[[(2R)-2-[[2-(2-amino-2-methylpropoxy)acetyl]-methylamino]-3-(1-benzothiophen-3-yl)propanoyl]-methylamino]-3-(4-methoxyphenyl)-N-methylpropanamide is CNC(=O)[C@@H](Cc1ccc(OC)cc1)N(C)C(=O)[C@@H](Cc1csc2ccccc12)N(C)C(=O)COCC(C)(C)N.
What is the InChIKey of (2R)-2-[[(2R)-2-[[2-(2-amino-2-methylpropoxy)acetyl]-methylamino]-3-(1-benzothiophen-3-yl)propanoyl]-methylamino]-3-(4-methoxyphenyl)-N-methylpropanamide?
The InChIKey is WRJFTEIQXIUNAL-JWQCQUIFSA-N. The full InChI is InChI=1S/C30H40N4O5S/c1-30(2,31)19-39-17-27(35)33(4)25(16-21-18-40-26-10-8-7-9-23(21)26)29(37)34(5)24(28(36)32-3)15-20-11-13-22(38-6)14-12-20/h7-14,18,24-25H,15-17,19,31H2,1-6H3,(H,32,36)/t24-,25-/m1/s1.
What are the key properties of (2R)-2-[[(2R)-2-[[2-(2-amino-2-methylpropoxy)acetyl]-methylamino]-3-(1-benzothiophen-3-yl)propanoyl]-methylamino]-3-(4-methoxyphenyl)-N-methylpropanamide?
(2R)-2-[[(2R)-2-[[2-(2-amino-2-methylpropoxy)acetyl]-methylamino]-3-(1-benzothiophen-3-yl)propanoyl]-methylamino]-3-(4-methoxyphenyl)-N-methylpropanamide has a molecular weight of 568.74 g/mol, XLogP of 2.85, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2R)-2-[[2-(2-amino-2-methylpropoxy)acetyl]-methylamino]-3-(1-benzothiophen-3-yl)propanoyl]-methylamino]-3-(4-methoxyphenyl)-N-methylpropanamide is sourced from PubChem (CID 54445733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).