(2R)-N-[1-(1-adamantyl)ethyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide

C21H32N2OS — CID 127254472

IUPAC(2R)-N-[1-(1-adamantyl)ethyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
SMILESCSCC[C@H](C(=O)NC(C)C12CC3CC(CC(C3)C1)C2)n1cccc1
InChIInChI=1S/C21H32N2OS/c1-15(21-12-16-9-17(13-21)11-18(10-16)14-21)22-20(24)19(5-8-25-2)23-6-3-4-7-23/h3-4,6-7,15-19H,5,8-14H2,1-2H3,(H,22,24)/t15?,16?,17?,18?,19-,21?/m1/s1
InChIKeySDGDMOYLGZEYEV-PRYZXDJCSA-N
MW360.57 g/mol
LogP4.50
Rot. Bonds7

About (2R)-N-[1-(1-adamantyl)ethyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide

(2R)-N-[1-(1-adamantyl)ethyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide (PubChem CID 127254472) has the molecular formula C21H32N2OS and a molecular weight of 360.57 g/mol. Its IUPAC name is (2R)-N-[1-(1-adamantyl)ethyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide.

Molecular Properties

Compound Name(2R)-N-[1-(1-adamantyl)ethyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
PubChem CID127254472
Molecular FormulaC21H32N2OS
Molecular Weight360.57 g/mol
Exact Mass360.22
IUPAC Name(2R)-N-[1-(1-adamantyl)ethyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
SMILESCSCC[C@H](C(=O)NC(C)C12CC3CC(CC(C3)C1)C2)n1cccc1
InChIInChI=1S/C21H32N2OS/c1-15(21-12-16-9-17(13-21)11-18(10-16)14-21)22-20(24)19(5-8-25-2)23-6-3-4-7-23/h3-4,6-7,15-19H,5,8-14H2,1-2H3,(H,22,24)/t15?,16?,17?,18?,19-,21?/m1/s1
InChIKeySDGDMOYLGZEYEV-PRYZXDJCSA-N
XLogP4.50
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.57
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[1-(1-adamantyl)ethyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide?
The IUPAC name of (2R)-N-[1-(1-adamantyl)ethyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide (CID 127254472) is (2R)-N-[1-(1-adamantyl)ethyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide.
What is the SMILES notation for (2R)-N-[1-(1-adamantyl)ethyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide?
The canonical SMILES for (2R)-N-[1-(1-adamantyl)ethyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide is CSCC[C@H](C(=O)NC(C)C12CC3CC(CC(C3)C1)C2)n1cccc1.
What is the InChIKey of (2R)-N-[1-(1-adamantyl)ethyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide?
The InChIKey is SDGDMOYLGZEYEV-PRYZXDJCSA-N. The full InChI is InChI=1S/C21H32N2OS/c1-15(21-12-16-9-17(13-21)11-18(10-16)14-21)22-20(24)19(5-8-25-2)23-6-3-4-7-23/h3-4,6-7,15-19H,5,8-14H2,1-2H3,(H,22,24)/t15?,16?,17?,18?,19-,21?/m1/s1.
What are the key properties of (2R)-N-[1-(1-adamantyl)ethyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide?
(2R)-N-[1-(1-adamantyl)ethyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide has a molecular weight of 360.57 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[1-(1-adamantyl)ethyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide is sourced from PubChem (CID 127254472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).