(2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-[[2-(2,2-dimethylpropoxy)acetyl]-methylamino]propanoyl]-methylamino]-N-methyl-3-phenylpropanamide

C30H39N3O4S — CID 59042505

IUPAC(2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-[[2-(2,2-dimethylpropoxy)acetyl]-methylamino]propanoyl]-methylamino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](Cc1csc2ccccc12)N(C)C(=O)COCC(C)(C)C
InChIInChI=1S/C30H39N3O4S/c1-30(2,3)20-37-18-27(34)32(5)25(17-22-19-38-26-15-11-10-14-23(22)26)29(36)33(6)24(28(35)31-4)16-21-12-8-7-9-13-21/h7-15,19,24-25H,16-18,20H2,1-6H3,(H,31,35)/t24-,25-/m1/s1
InChIKeyLHVLWTZVVHQVIW-JWQCQUIFSA-N
MW537.73 g/mol
LogP4.15
Rot. Bonds11

About (2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-[[2-(2,2-dimethylpropoxy)acetyl]-methylamino]propanoyl]-methylamino]-N-methyl-3-phenylpropanamide

(2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-[[2-(2,2-dimethylpropoxy)acetyl]-methylamino]propanoyl]-methylamino]-N-methyl-3-phenylpropanamide (PubChem CID 59042505) has the molecular formula C30H39N3O4S and a molecular weight of 537.73 g/mol. Its IUPAC name is (2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-[[2-(2,2-dimethylpropoxy)acetyl]-methylamino]propanoyl]-methylamino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-[[2-(2,2-dimethylpropoxy)acetyl]-methylamino]propanoyl]-methylamino]-N-methyl-3-phenylpropanamide
PubChem CID59042505
Molecular FormulaC30H39N3O4S
Molecular Weight537.73 g/mol
Exact Mass537.27
IUPAC Name(2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-[[2-(2,2-dimethylpropoxy)acetyl]-methylamino]propanoyl]-methylamino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](Cc1csc2ccccc12)N(C)C(=O)COCC(C)(C)C
InChIInChI=1S/C30H39N3O4S/c1-30(2,3)20-37-18-27(34)32(5)25(17-22-19-38-26-15-11-10-14-23(22)26)29(36)33(6)24(28(35)31-4)16-21-12-8-7-9-13-21/h7-15,19,24-25H,16-18,20H2,1-6H3,(H,31,35)/t24-,25-/m1/s1
InChIKeyLHVLWTZVVHQVIW-JWQCQUIFSA-N
XLogP4.15
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.73
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(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
2-[[(2R)-2-[[2-(2-aminobutoxy)acetyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-N-methyl-3-phenylpropanamide
CID 67724345
(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
N-methyl-2-[methyl-[2-[methyl-[2-(piperidin-2-ylmethoxy)acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanamide
CID 22327165
3-[[2-[[2-[[2-(2-amino-2-methylpropoxy)acetyl]-methylamino]-3-naphthalen-2-ylpropanoyl]-methylamino]-3-phenylpropanoyl]amino]propyl acetate
CID 22327172
(2R)-N-methyl-2-[methyl-[(2S)-2-[methyl-[2-[[(2S)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanamide
CID 101037465
2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[formamidomethyl(methyl)amino]-1-oxopropan-2-yl]-N,2-dimethylpropanamide
CID 89381016
4-amino-N,4-dimethyl-N-[1-[methyl-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]pent-2-enamide
CID 123152493

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-[[2-(2,2-dimethylpropoxy)acetyl]-methylamino]propanoyl]-methylamino]-N-methyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-[[2-(2,2-dimethylpropoxy)acetyl]-methylamino]propanoyl]-methylamino]-N-methyl-3-phenylpropanamide (CID 59042505) is (2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-[[2-(2,2-dimethylpropoxy)acetyl]-methylamino]propanoyl]-methylamino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-[[2-(2,2-dimethylpropoxy)acetyl]-methylamino]propanoyl]-methylamino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-[[2-(2,2-dimethylpropoxy)acetyl]-methylamino]propanoyl]-methylamino]-N-methyl-3-phenylpropanamide is CNC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](Cc1csc2ccccc12)N(C)C(=O)COCC(C)(C)C.
What is the InChIKey of (2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-[[2-(2,2-dimethylpropoxy)acetyl]-methylamino]propanoyl]-methylamino]-N-methyl-3-phenylpropanamide?
The InChIKey is LHVLWTZVVHQVIW-JWQCQUIFSA-N. The full InChI is InChI=1S/C30H39N3O4S/c1-30(2,3)20-37-18-27(34)32(5)25(17-22-19-38-26-15-11-10-14-23(22)26)29(36)33(6)24(28(35)31-4)16-21-12-8-7-9-13-21/h7-15,19,24-25H,16-18,20H2,1-6H3,(H,31,35)/t24-,25-/m1/s1.
What are the key properties of (2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-[[2-(2,2-dimethylpropoxy)acetyl]-methylamino]propanoyl]-methylamino]-N-methyl-3-phenylpropanamide?
(2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-[[2-(2,2-dimethylpropoxy)acetyl]-methylamino]propanoyl]-methylamino]-N-methyl-3-phenylpropanamide has a molecular weight of 537.73 g/mol, XLogP of 4.15, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-[[2-(2,2-dimethylpropoxy)acetyl]-methylamino]propanoyl]-methylamino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 59042505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).