2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[formamidomethyl(methyl)amino]-1-oxopropan-2-yl]-N,2-dimethylpropanamide

C19H26N4O3S — CID 89381016

IUPAC2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[formamidomethyl(methyl)amino]-1-oxopropan-2-yl]-N,2-dimethylpropanamide
SMILESCN(CNC=O)C(=O)[C@@H](Cc1csc2ccccc12)N(C)C(=O)C(C)(C)N
InChIInChI=1S/C19H26N4O3S/c1-19(2,20)18(26)23(4)15(17(25)22(3)11-21-12-24)9-13-10-27-16-8-6-5-7-14(13)16/h5-8,10,12,15H,9,11,20H2,1-4H3,(H,21,24)/t15-/m1/s1
InChIKeyVXGHGUVEUJRBIR-OAHLLOKOSA-N
MW390.51 g/mol
LogP1.17
Rot. Bonds8

About 2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[formamidomethyl(methyl)amino]-1-oxopropan-2-yl]-N,2-dimethylpropanamide

2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[formamidomethyl(methyl)amino]-1-oxopropan-2-yl]-N,2-dimethylpropanamide (PubChem CID 89381016) has the molecular formula C19H26N4O3S and a molecular weight of 390.51 g/mol. Its IUPAC name is 2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[formamidomethyl(methyl)amino]-1-oxopropan-2-yl]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[formamidomethyl(methyl)amino]-1-oxopropan-2-yl]-N,2-dimethylpropanamide
PubChem CID89381016
Molecular FormulaC19H26N4O3S
Molecular Weight390.51 g/mol
Exact Mass390.17
IUPAC Name2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[formamidomethyl(methyl)amino]-1-oxopropan-2-yl]-N,2-dimethylpropanamide
SMILESCN(CNC=O)C(=O)[C@@H](Cc1csc2ccccc12)N(C)C(=O)C(C)(C)N
InChIInChI=1S/C19H26N4O3S/c1-19(2,20)18(26)23(4)15(17(25)22(3)11-21-12-24)9-13-10-27-16-8-6-5-7-14(13)16/h5-8,10,12,15H,9,11,20H2,1-4H3,(H,21,24)/t15-/m1/s1
InChIKeyVXGHGUVEUJRBIR-OAHLLOKOSA-N
XLogP1.17
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(1-benzothiophen-3-yl)propanal
CID 23504453
2-amino-3-(1-benzothiophen-3-yl)-N',N'-dimethylpropanehydrazide
CID 116849978
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
N-(1-benzothiophen-3-ylmethyl)-N-methyl-2-oxoacetamide
CID 115166467
N-[(2R)-1-(1-benzothiophen-3-yl)-3-oxopropan-2-yl]acetamide
CID 87362441
methyl 2-amino-3-(1-benzothiophen-3-yl)propanoate;hydrochloride
CID 68769670
(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
methyl 2-(1-benzothiophen-3-ylmethyl)-3-methylbutanoate
CID 116931459
(2R)-2-[[(2R)-3-(1-benzothiophen-3-yl)-2-[[2-(2,2-dimethylpropoxy)acetyl]-methylamino]propanoyl]-methylamino]-N-methyl-3-phenylpropanamide
CID 59042505
(2S)-3-(1-benzothiophen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2761477
[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
1-(1-benzothiophen-3-ylmethyl)-1,3-dimethylurea
CID 115169299

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[formamidomethyl(methyl)amino]-1-oxopropan-2-yl]-N,2-dimethylpropanamide?
The IUPAC name of 2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[formamidomethyl(methyl)amino]-1-oxopropan-2-yl]-N,2-dimethylpropanamide (CID 89381016) is 2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[formamidomethyl(methyl)amino]-1-oxopropan-2-yl]-N,2-dimethylpropanamide.
What is the SMILES notation for 2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[formamidomethyl(methyl)amino]-1-oxopropan-2-yl]-N,2-dimethylpropanamide?
The canonical SMILES for 2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[formamidomethyl(methyl)amino]-1-oxopropan-2-yl]-N,2-dimethylpropanamide is CN(CNC=O)C(=O)[C@@H](Cc1csc2ccccc12)N(C)C(=O)C(C)(C)N.
What is the InChIKey of 2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[formamidomethyl(methyl)amino]-1-oxopropan-2-yl]-N,2-dimethylpropanamide?
The InChIKey is VXGHGUVEUJRBIR-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H26N4O3S/c1-19(2,20)18(26)23(4)15(17(25)22(3)11-21-12-24)9-13-10-27-16-8-6-5-7-14(13)16/h5-8,10,12,15H,9,11,20H2,1-4H3,(H,21,24)/t15-/m1/s1.
What are the key properties of 2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[formamidomethyl(methyl)amino]-1-oxopropan-2-yl]-N,2-dimethylpropanamide?
2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[formamidomethyl(methyl)amino]-1-oxopropan-2-yl]-N,2-dimethylpropanamide has a molecular weight of 390.51 g/mol, XLogP of 1.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[formamidomethyl(methyl)amino]-1-oxopropan-2-yl]-N,2-dimethylpropanamide is sourced from PubChem (CID 89381016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).