(2R,4S,5S)-5-amino-2-[(4-chlorophenyl)methyl]-6-cyclohexyl-4-hydroxy-N-methylhexanamide;hydrochloride

C20H32Cl2N2O2 — CID 67947852

IUPAC(2R,4S,5S)-5-amino-2-[(4-chlorophenyl)methyl]-6-cyclohexyl-4-hydroxy-N-methylhexanamide;hydrochloride
SMILESCNC(=O)[C@H](Cc1ccc(Cl)cc1)C[C@H](O)[C@@H](N)CC1CCCCC1.Cl
InChIInChI=1S/C20H31ClN2O2.ClH/c1-23-20(25)16(11-15-7-9-17(21)10-8-15)13-19(24)18(22)12-14-5-3-2-4-6-14;/h7-10,14,16,18-19,24H,2-6,11-13,22H2,1H3,(H,23,25);1H/t16-,18+,19+;/m1./s1
InChIKeyAGEGEIOXCRDECF-XGYIHCQZSA-N
MW403.39 g/mol
LogP3.72
Rot. Bonds8

About (2R,4S,5S)-5-amino-2-[(4-chlorophenyl)methyl]-6-cyclohexyl-4-hydroxy-N-methylhexanamide;hydrochloride

(2R,4S,5S)-5-amino-2-[(4-chlorophenyl)methyl]-6-cyclohexyl-4-hydroxy-N-methylhexanamide;hydrochloride (PubChem CID 67947852) has the molecular formula C20H32Cl2N2O2 and a molecular weight of 403.39 g/mol. Its IUPAC name is (2R,4S,5S)-5-amino-2-[(4-chlorophenyl)methyl]-6-cyclohexyl-4-hydroxy-N-methylhexanamide;hydrochloride.

Molecular Properties

Compound Name(2R,4S,5S)-5-amino-2-[(4-chlorophenyl)methyl]-6-cyclohexyl-4-hydroxy-N-methylhexanamide;hydrochloride
PubChem CID67947852
Molecular FormulaC20H32Cl2N2O2
Molecular Weight403.39 g/mol
Exact Mass402.18
IUPAC Name(2R,4S,5S)-5-amino-2-[(4-chlorophenyl)methyl]-6-cyclohexyl-4-hydroxy-N-methylhexanamide;hydrochloride
SMILESCNC(=O)[C@H](Cc1ccc(Cl)cc1)C[C@H](O)[C@@H](N)CC1CCCCC1.Cl
InChIInChI=1S/C20H31ClN2O2.ClH/c1-23-20(25)16(11-15-7-9-17(21)10-8-15)13-19(24)18(22)12-14-5-3-2-4-6-14;/h7-10,14,16,18-19,24H,2-6,11-13,22H2,1H3,(H,23,25);1H/t16-,18+,19+;/m1./s1
InChIKeyAGEGEIOXCRDECF-XGYIHCQZSA-N
XLogP3.72
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-5-amino-2-[(4-chlorophenyl)methyl]-6-cyclohexyl-4-hydroxy-N-methylhexanamide;hydrochloride?
The IUPAC name of (2R,4S,5S)-5-amino-2-[(4-chlorophenyl)methyl]-6-cyclohexyl-4-hydroxy-N-methylhexanamide;hydrochloride (CID 67947852) is (2R,4S,5S)-5-amino-2-[(4-chlorophenyl)methyl]-6-cyclohexyl-4-hydroxy-N-methylhexanamide;hydrochloride.
What is the SMILES notation for (2R,4S,5S)-5-amino-2-[(4-chlorophenyl)methyl]-6-cyclohexyl-4-hydroxy-N-methylhexanamide;hydrochloride?
The canonical SMILES for (2R,4S,5S)-5-amino-2-[(4-chlorophenyl)methyl]-6-cyclohexyl-4-hydroxy-N-methylhexanamide;hydrochloride is CNC(=O)[C@H](Cc1ccc(Cl)cc1)C[C@H](O)[C@@H](N)CC1CCCCC1.Cl.
What is the InChIKey of (2R,4S,5S)-5-amino-2-[(4-chlorophenyl)methyl]-6-cyclohexyl-4-hydroxy-N-methylhexanamide;hydrochloride?
The InChIKey is AGEGEIOXCRDECF-XGYIHCQZSA-N. The full InChI is InChI=1S/C20H31ClN2O2.ClH/c1-23-20(25)16(11-15-7-9-17(21)10-8-15)13-19(24)18(22)12-14-5-3-2-4-6-14;/h7-10,14,16,18-19,24H,2-6,11-13,22H2,1H3,(H,23,25);1H/t16-,18+,19+;/m1./s1.
What are the key properties of (2R,4S,5S)-5-amino-2-[(4-chlorophenyl)methyl]-6-cyclohexyl-4-hydroxy-N-methylhexanamide;hydrochloride?
(2R,4S,5S)-5-amino-2-[(4-chlorophenyl)methyl]-6-cyclohexyl-4-hydroxy-N-methylhexanamide;hydrochloride has a molecular weight of 403.39 g/mol, XLogP of 3.72, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-5-amino-2-[(4-chlorophenyl)methyl]-6-cyclohexyl-4-hydroxy-N-methylhexanamide;hydrochloride is sourced from PubChem (CID 67947852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).