(2S)-2-amino-N-[(4R)-6-methyl-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-1-oxoheptan-4-yl]-4-methylsulfanylbutanamide

C23H44N2O2S — CID 147680952

IUPAC(2S)-2-amino-N-[(4R)-6-methyl-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-1-oxoheptan-4-yl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)N[C@H](CCC(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C)CC(C)C
InChIInChI=1S/C23H44N2O2S/c1-15(2)13-18(25-23(27)21(24)11-12-28-6)8-10-22(26)20-14-17(5)7-9-19(20)16(3)4/h15-21H,7-14,24H2,1-6H3,(H,25,27)/t17-,18-,19+,20-,21+/m1/s1
InChIKeyGPCMJNYMGFUHDT-ADAARDCZSA-N
MW412.68 g/mol
LogP4.66
Rot. Bonds12

About (2S)-2-amino-N-[(4R)-6-methyl-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-1-oxoheptan-4-yl]-4-methylsulfanylbutanamide

(2S)-2-amino-N-[(4R)-6-methyl-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-1-oxoheptan-4-yl]-4-methylsulfanylbutanamide (PubChem CID 147680952) has the molecular formula C23H44N2O2S and a molecular weight of 412.68 g/mol. Its IUPAC name is (2S)-2-amino-N-[(4R)-6-methyl-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-1-oxoheptan-4-yl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(4R)-6-methyl-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-1-oxoheptan-4-yl]-4-methylsulfanylbutanamide
PubChem CID147680952
Molecular FormulaC23H44N2O2S
Molecular Weight412.68 g/mol
Exact Mass412.31
IUPAC Name(2S)-2-amino-N-[(4R)-6-methyl-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-1-oxoheptan-4-yl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)N[C@H](CCC(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C)CC(C)C
InChIInChI=1S/C23H44N2O2S/c1-15(2)13-18(25-23(27)21(24)11-12-28-6)8-10-22(26)20-14-17(5)7-9-19(20)16(3)4/h15-21H,7-14,24H2,1-6H3,(H,25,27)/t17-,18-,19+,20-,21+/m1/s1
InChIKeyGPCMJNYMGFUHDT-ADAARDCZSA-N
XLogP4.66
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.68
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-N-[(4R)-6-methyl-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-1-oxoheptan-4-yl]-4-methylsulfanylbutanamide with MolForge

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Related Compounds

(2S)-2-amino-N-[(4R)-6-methyl-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-1-oxoheptan-4-yl]propanamide;hydrochloride
CID 159636641
2-amino-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-methylsulfanylbutanamide
CID 76892242
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 145456990
(2R)-2-amino-N-[(1R)-1-cyclohexylethyl]-4-methylsulfanylbutanamide
CID 104908828
(2S)-2-amino-N-[(1R)-1-cycloheptylethyl]-4-methylsulfanylbutanamide
CID 81393379
(2S)-2-amino-N-[(1S)-1-cycloheptylethyl]-4-methylsulfanylbutanamide
CID 81391661
(2S)-2-amino-N-[(1R)-1-cyclohexyl-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-4-oxobutyl]propanamide;(2S)-2-amino-N-[(1R)-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-4-oxo-1-phenylbutyl]propanamide;dioxoplatinum;hydrochloride
CID 159313252
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 19999730
5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid;hydrochloride
CID 66645461
(2S)-2-amino-N-(2-cyclohexylethyl)-4-methylsulfanylbutanamide
CID 61178313
(2S)-2-amino-N-cyclopentyl-4-methylsulfanylbutanamide
CID 22691834
(2R)-2-amino-4-methylsulfanyl-N-(1-methylsulfanylbutan-2-yl)butanamide
CID 104909088

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(4R)-6-methyl-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-1-oxoheptan-4-yl]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-[(4R)-6-methyl-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-1-oxoheptan-4-yl]-4-methylsulfanylbutanamide (CID 147680952) is (2S)-2-amino-N-[(4R)-6-methyl-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-1-oxoheptan-4-yl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[(4R)-6-methyl-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-1-oxoheptan-4-yl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[(4R)-6-methyl-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-1-oxoheptan-4-yl]-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)N[C@H](CCC(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C)CC(C)C.
What is the InChIKey of (2S)-2-amino-N-[(4R)-6-methyl-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-1-oxoheptan-4-yl]-4-methylsulfanylbutanamide?
The InChIKey is GPCMJNYMGFUHDT-ADAARDCZSA-N. The full InChI is InChI=1S/C23H44N2O2S/c1-15(2)13-18(25-23(27)21(24)11-12-28-6)8-10-22(26)20-14-17(5)7-9-19(20)16(3)4/h15-21H,7-14,24H2,1-6H3,(H,25,27)/t17-,18-,19+,20-,21+/m1/s1.
What are the key properties of (2S)-2-amino-N-[(4R)-6-methyl-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-1-oxoheptan-4-yl]-4-methylsulfanylbutanamide?
(2S)-2-amino-N-[(4R)-6-methyl-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-1-oxoheptan-4-yl]-4-methylsulfanylbutanamide has a molecular weight of 412.68 g/mol, XLogP of 4.66, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(4R)-6-methyl-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-1-oxoheptan-4-yl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 147680952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).