(2S)-2-amino-4-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)pentanamide;dihydrochloride

C16H29Cl2N3OS — CID 119831535

IUPAC(2S)-2-amino-4-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)pentanamide;dihydrochloride
SMILESCC(C)C[C@H](N)C(=O)NCC(c1cccs1)N1CCCC1.Cl.Cl
InChIInChI=1S/C16H27N3OS.2ClH/c1-12(2)10-13(17)16(20)18-11-14(15-6-5-9-21-15)19-7-3-4-8-19;;/h5-6,9,12-14H,3-4,7-8,10-11,17H2,1-2H3,(H,18,20);2*1H/t13-,14?;;/m0../s1
InChIKeyNTRKMUMSZOULCF-RBUUAABPSA-N
MW382.40 g/mol
LogP3.22
Rot. Bonds7

About (2S)-2-amino-4-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)pentanamide;dihydrochloride

(2S)-2-amino-4-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)pentanamide;dihydrochloride (PubChem CID 119831535) has the molecular formula C16H29Cl2N3OS and a molecular weight of 382.40 g/mol. Its IUPAC name is (2S)-2-amino-4-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)pentanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-4-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)pentanamide;dihydrochloride
PubChem CID119831535
Molecular FormulaC16H29Cl2N3OS
Molecular Weight382.40 g/mol
Exact Mass381.14
IUPAC Name(2S)-2-amino-4-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)pentanamide;dihydrochloride
SMILESCC(C)C[C@H](N)C(=O)NCC(c1cccs1)N1CCCC1.Cl.Cl
InChIInChI=1S/C16H27N3OS.2ClH/c1-12(2)10-13(17)16(20)18-11-14(15-6-5-9-21-15)19-7-3-4-8-19;;/h5-6,9,12-14H,3-4,7-8,10-11,17H2,1-2H3,(H,18,20);2*1H/t13-,14?;;/m0../s1
InChIKeyNTRKMUMSZOULCF-RBUUAABPSA-N
XLogP3.22
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)pentanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-4-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)pentanamide;dihydrochloride (CID 119831535) is (2S)-2-amino-4-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)pentanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-4-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)pentanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-4-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)pentanamide;dihydrochloride is CC(C)C[C@H](N)C(=O)NCC(c1cccs1)N1CCCC1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-4-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)pentanamide;dihydrochloride?
The InChIKey is NTRKMUMSZOULCF-RBUUAABPSA-N. The full InChI is InChI=1S/C16H27N3OS.2ClH/c1-12(2)10-13(17)16(20)18-11-14(15-6-5-9-21-15)19-7-3-4-8-19;;/h5-6,9,12-14H,3-4,7-8,10-11,17H2,1-2H3,(H,18,20);2*1H/t13-,14?;;/m0../s1.
What are the key properties of (2S)-2-amino-4-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)pentanamide;dihydrochloride?
(2S)-2-amino-4-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)pentanamide;dihydrochloride has a molecular weight of 382.40 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)pentanamide;dihydrochloride is sourced from PubChem (CID 119831535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).