N-[(2R)-3-methyl-1-oxo-1-(2-phenylsulfanylethylamino)butan-2-yl]adamantane-1-carboxamide

C24H34N2O2S — CID 9483084

IUPACN-[(2R)-3-methyl-1-oxo-1-(2-phenylsulfanylethylamino)butan-2-yl]adamantane-1-carboxamide
SMILESCC(C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCCSc1ccccc1
InChIInChI=1S/C24H34N2O2S/c1-16(2)21(22(27)25-8-9-29-20-6-4-3-5-7-20)26-23(28)24-13-17-10-18(14-24)12-19(11-17)15-24/h3-7,16-19,21H,8-15H2,1-2H3,(H,25,27)(H,26,28)/t17?,18?,19?,21-,24?/m1/s1
InChIKeyIXRCZDUGJIZSLV-ZNKOEICNSA-N
MW414.62 g/mol
LogP4.25
Rot. Bonds8

About N-[(2R)-3-methyl-1-oxo-1-(2-phenylsulfanylethylamino)butan-2-yl]adamantane-1-carboxamide

N-[(2R)-3-methyl-1-oxo-1-(2-phenylsulfanylethylamino)butan-2-yl]adamantane-1-carboxamide (PubChem CID 9483084) has the molecular formula C24H34N2O2S and a molecular weight of 414.62 g/mol. Its IUPAC name is N-[(2R)-3-methyl-1-oxo-1-(2-phenylsulfanylethylamino)butan-2-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-methyl-1-oxo-1-(2-phenylsulfanylethylamino)butan-2-yl]adamantane-1-carboxamide
PubChem CID9483084
Molecular FormulaC24H34N2O2S
Molecular Weight414.62 g/mol
Exact Mass414.23
IUPAC NameN-[(2R)-3-methyl-1-oxo-1-(2-phenylsulfanylethylamino)butan-2-yl]adamantane-1-carboxamide
SMILESCC(C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCCSc1ccccc1
InChIInChI=1S/C24H34N2O2S/c1-16(2)21(22(27)25-8-9-29-20-6-4-3-5-7-20)26-23(28)24-13-17-10-18(14-24)12-19(11-17)15-24/h3-7,16-19,21H,8-15H2,1-2H3,(H,25,27)(H,26,28)/t17?,18?,19?,21-,24?/m1/s1
InChIKeyIXRCZDUGJIZSLV-ZNKOEICNSA-N
XLogP4.25
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.62
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 30664132
N-[(2R)-1-[(2-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 9374837
N-[1-[3-(4-hydroxyphenyl)propylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
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5-[[2-(adamantane-1-carbonylamino)-3-methylbutanoyl]amino]pentanoic acid
CID 119234600
N-[(2R)-1-[[2-(diethylaminomethyl)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 27335659
4-chloro-N-[(2S)-3-methyl-1-oxo-1-(2-phenylsulfanylethylamino)butan-2-yl]benzamide
CID 31444424
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 24536337
N-[3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]adamantane-1-carboxamide
CID 60592637
N-[1-(butan-2-ylamino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 51175307
N-[1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 24540011
N-[(2R)-1-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 40820882

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-methyl-1-oxo-1-(2-phenylsulfanylethylamino)butan-2-yl]adamantane-1-carboxamide?
The IUPAC name of N-[(2R)-3-methyl-1-oxo-1-(2-phenylsulfanylethylamino)butan-2-yl]adamantane-1-carboxamide (CID 9483084) is N-[(2R)-3-methyl-1-oxo-1-(2-phenylsulfanylethylamino)butan-2-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[(2R)-3-methyl-1-oxo-1-(2-phenylsulfanylethylamino)butan-2-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[(2R)-3-methyl-1-oxo-1-(2-phenylsulfanylethylamino)butan-2-yl]adamantane-1-carboxamide is CC(C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCCSc1ccccc1.
What is the InChIKey of N-[(2R)-3-methyl-1-oxo-1-(2-phenylsulfanylethylamino)butan-2-yl]adamantane-1-carboxamide?
The InChIKey is IXRCZDUGJIZSLV-ZNKOEICNSA-N. The full InChI is InChI=1S/C24H34N2O2S/c1-16(2)21(22(27)25-8-9-29-20-6-4-3-5-7-20)26-23(28)24-13-17-10-18(14-24)12-19(11-17)15-24/h3-7,16-19,21H,8-15H2,1-2H3,(H,25,27)(H,26,28)/t17?,18?,19?,21-,24?/m1/s1.
What are the key properties of N-[(2R)-3-methyl-1-oxo-1-(2-phenylsulfanylethylamino)butan-2-yl]adamantane-1-carboxamide?
N-[(2R)-3-methyl-1-oxo-1-(2-phenylsulfanylethylamino)butan-2-yl]adamantane-1-carboxamide has a molecular weight of 414.62 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-methyl-1-oxo-1-(2-phenylsulfanylethylamino)butan-2-yl]adamantane-1-carboxamide is sourced from PubChem (CID 9483084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).