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

C21H41ClN2O2 — CID 159636641

IUPAC(2S)-2-amino-N-[(4R)-6-methyl-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-1-oxoheptan-4-yl]propanamide;hydrochloride
SMILESCC(C)C[C@@H](CCC(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C)NC(=O)[C@H](C)N.Cl
InChIInChI=1S/C21H40N2O2.ClH/c1-13(2)11-17(23-21(25)16(6)22)8-10-20(24)19-12-15(5)7-9-18(19)14(3)4;/h13-19H,7-12,22H2,1-6H3,(H,23,25);1H/t15-,16+,17-,18+,19-;/m1./s1
InChIKeyGZJIOHKMLFRDHT-XIRKLXGNSA-N
MW389.02 g/mol
LogP4.34
Rot. Bonds9

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

(2S)-2-amino-N-[(4R)-6-methyl-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-1-oxoheptan-4-yl]propanamide;hydrochloride (PubChem CID 159636641) has the molecular formula C21H41ClN2O2 and a molecular weight of 389.02 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]propanamide;hydrochloride.

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]propanamide;hydrochloride
PubChem CID159636641
Molecular FormulaC21H41ClN2O2
Molecular Weight389.02 g/mol
Exact Mass388.29
IUPAC Name(2S)-2-amino-N-[(4R)-6-methyl-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-1-oxoheptan-4-yl]propanamide;hydrochloride
SMILESCC(C)C[C@@H](CCC(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C)NC(=O)[C@H](C)N.Cl
InChIInChI=1S/C21H40N2O2.ClH/c1-13(2)11-17(23-21(25)16(6)22)8-10-20(24)19-12-15(5)7-9-18(19)14(3)4;/h13-19H,7-12,22H2,1-6H3,(H,23,25);1H/t15-,16+,17-,18+,19-;/m1./s1
InChIKeyGZJIOHKMLFRDHT-XIRKLXGNSA-N
XLogP4.34
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.02
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-amino-N-[(4R)-6-methyl-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-1-oxoheptan-4-yl]propanamide;hydrochloride 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]-4-methylsulfanylbutanamide
CID 147680952
(1R,2S,5R)-N-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 126647509
(1R,2S,5R)-N-[(2S)-2-[[(3S)-3-aminobut-1-en-2-yl]amino]-4-methylpentyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride
CID 126617158
(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
[1-[[4-methyl-1-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]pentan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid
CID 126616761
5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid;hydrochloride
CID 66645461
2-amino-4-methyl-N-(5-methyl-2-propan-2-ylcyclohexyl)pentanamide
CID 43707055
(2S)-2-amino-N-(1-hydroxy-4-methylpentan-2-yl)propanamide
CID 61245278
2-amino-N-(1-hydroxy-4-methylpentan-2-yl)propanamide
CID 61247041
ethyl (2S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate
CID 142760008
N-(6-aminohexyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride
CID 140775988
(2R)-2-amino-N-[5-methoxy-2-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-oxoethyl]phenyl]propanamide
CID 147318580

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]propanamide;hydrochloride?
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]propanamide;hydrochloride (CID 159636641) is (2S)-2-amino-N-[(4R)-6-methyl-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-1-oxoheptan-4-yl]propanamide;hydrochloride.
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]propanamide;hydrochloride?
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]propanamide;hydrochloride is CC(C)C[C@@H](CCC(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C)NC(=O)[C@H](C)N.Cl.
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]propanamide;hydrochloride?
The InChIKey is GZJIOHKMLFRDHT-XIRKLXGNSA-N. The full InChI is InChI=1S/C21H40N2O2.ClH/c1-13(2)11-17(23-21(25)16(6)22)8-10-20(24)19-12-15(5)7-9-18(19)14(3)4;/h13-19H,7-12,22H2,1-6H3,(H,23,25);1H/t15-,16+,17-,18+,19-;/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]propanamide;hydrochloride?
(2S)-2-amino-N-[(4R)-6-methyl-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-1-oxoheptan-4-yl]propanamide;hydrochloride has a molecular weight of 389.02 g/mol, XLogP of 4.34, 9 rotatable bonds, 2 hydrogen bond donors, and 3 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]propanamide;hydrochloride is sourced from PubChem (CID 159636641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).