(2S)-2-amino-1-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-4-methylsulfanylbutan-1-one

C16H27N3OS — CID 61162936

IUPAC(2S)-2-amino-1-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-4-methylsulfanylbutan-1-one
SMILESCSCC[C@H](N)C(=O)N1CCCCCC1c1cccn1C
InChIInChI=1S/C16H27N3OS/c1-18-10-6-8-14(18)15-7-4-3-5-11-19(15)16(20)13(17)9-12-21-2/h6,8,10,13,15H,3-5,7,9,11-12,17H2,1-2H3/t13-,15?/m0/s1
InChIKeyJYBDVHRDMUCUBI-CFMCSPIPSA-N
MW309.48 g/mol
LogP2.55
Rot. Bonds5

About (2S)-2-amino-1-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-4-methylsulfanylbutan-1-one

(2S)-2-amino-1-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-4-methylsulfanylbutan-1-one (PubChem CID 61162936) has the molecular formula C16H27N3OS and a molecular weight of 309.48 g/mol. Its IUPAC name is (2S)-2-amino-1-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-4-methylsulfanylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-4-methylsulfanylbutan-1-one
PubChem CID61162936
Molecular FormulaC16H27N3OS
Molecular Weight309.48 g/mol
Exact Mass309.19
IUPAC Name(2S)-2-amino-1-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-4-methylsulfanylbutan-1-one
SMILESCSCC[C@H](N)C(=O)N1CCCCCC1c1cccn1C
InChIInChI=1S/C16H27N3OS/c1-18-10-6-8-14(18)15-7-4-3-5-11-19(15)16(20)13(17)9-12-21-2/h6,8,10,13,15H,3-5,7,9,11-12,17H2,1-2H3/t13-,15?/m0/s1
InChIKeyJYBDVHRDMUCUBI-CFMCSPIPSA-N
XLogP2.55
TPSA51.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-4-methylsulfanylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-4-methylsulfanylbutan-1-one (CID 61162936) is (2S)-2-amino-1-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-4-methylsulfanylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-4-methylsulfanylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-4-methylsulfanylbutan-1-one is CSCC[C@H](N)C(=O)N1CCCCCC1c1cccn1C.
What is the InChIKey of (2S)-2-amino-1-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-4-methylsulfanylbutan-1-one?
The InChIKey is JYBDVHRDMUCUBI-CFMCSPIPSA-N. The full InChI is InChI=1S/C16H27N3OS/c1-18-10-6-8-14(18)15-7-4-3-5-11-19(15)16(20)13(17)9-12-21-2/h6,8,10,13,15H,3-5,7,9,11-12,17H2,1-2H3/t13-,15?/m0/s1.
What are the key properties of (2S)-2-amino-1-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-4-methylsulfanylbutan-1-one?
(2S)-2-amino-1-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-4-methylsulfanylbutan-1-one has a molecular weight of 309.48 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-4-methylsulfanylbutan-1-one is sourced from PubChem (CID 61162936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).