(2R,4S,5S,7S)-5-amino-N-butyl-7-[(4-tert-butylphenyl)methyl]-4-hydroxy-2,8-dimethylnonanamide;hydrochloride

C26H47ClN2O2 — CID 67802711

IUPAC(2R,4S,5S,7S)-5-amino-N-butyl-7-[(4-tert-butylphenyl)methyl]-4-hydroxy-2,8-dimethylnonanamide;hydrochloride
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(C(C)(C)C)cc1)C(C)C.Cl
InChIInChI=1S/C26H46N2O2.ClH/c1-8-9-14-28-25(30)19(4)15-24(29)23(27)17-21(18(2)3)16-20-10-12-22(13-11-20)26(5,6)7;/h10-13,18-19,21,23-24,29H,8-9,14-17,27H2,1-7H3,(H,28,30);1H/t19-,21+,23+,24+;/m1./s1
InChIKeyZTUPGRATCSFRFS-HIZAEGLSSA-N
MW455.13 g/mol
LogP5.24
Rot. Bonds12

About (2R,4S,5S,7S)-5-amino-N-butyl-7-[(4-tert-butylphenyl)methyl]-4-hydroxy-2,8-dimethylnonanamide;hydrochloride

(2R,4S,5S,7S)-5-amino-N-butyl-7-[(4-tert-butylphenyl)methyl]-4-hydroxy-2,8-dimethylnonanamide;hydrochloride (PubChem CID 67802711) has the molecular formula C26H47ClN2O2 and a molecular weight of 455.13 g/mol. Its IUPAC name is (2R,4S,5S,7S)-5-amino-N-butyl-7-[(4-tert-butylphenyl)methyl]-4-hydroxy-2,8-dimethylnonanamide;hydrochloride.

Molecular Properties

Compound Name(2R,4S,5S,7S)-5-amino-N-butyl-7-[(4-tert-butylphenyl)methyl]-4-hydroxy-2,8-dimethylnonanamide;hydrochloride
PubChem CID67802711
Molecular FormulaC26H47ClN2O2
Molecular Weight455.13 g/mol
Exact Mass454.33
IUPAC Name(2R,4S,5S,7S)-5-amino-N-butyl-7-[(4-tert-butylphenyl)methyl]-4-hydroxy-2,8-dimethylnonanamide;hydrochloride
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(C(C)(C)C)cc1)C(C)C.Cl
InChIInChI=1S/C26H46N2O2.ClH/c1-8-9-14-28-25(30)19(4)15-24(29)23(27)17-21(18(2)3)16-20-10-12-22(13-11-20)26(5,6)7;/h10-13,18-19,21,23-24,29H,8-9,14-17,27H2,1-7H3,(H,28,30);1H/t19-,21+,23+,24+;/m1./s1
InChIKeyZTUPGRATCSFRFS-HIZAEGLSSA-N
XLogP5.24
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.13
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,4S,5S,7S)-5-amino-7-[[3-(2-amino-2-oxoethoxy)-4-tert-butylphenyl]methyl]-N-butyl-4-hydroxy-2,8-dimethylnonanamide;hydrochloride
CID 45263616
ethyl 2-[4-[(2S,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-7-methyl-8-oxo-2-propan-2-yloctyl]phenoxy]acetate
CID 10344400
(2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethylnonanamide
CID 10458588
tert-butyl (2S,3S)-5-amino-6-(butylamino)-2-[(2S)-2-[(4-tert-butylphenyl)methyl]-3-methylbutyl]-3-hydroxy-5-methyl-6-oxohexanoate
CID 139676030
5-amino-4-hydroxy-N-(3-hydroxypropyl)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide;hydrochloride
CID 74071191
(2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[5-(3-methoxypropoxy)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-2,8-dimethylnonanamide;hydrochloride
CID 70049025
(2R,4S,5S)-5-amino-N-butyl-4-hydroxy-2,7,7-trimethyl-9-naphthalen-2-ylnonanamide
CID 10070294
tert-butyl N-[(2R,4S,5S,7S)-1-(butylamino)-7-[(4-tert-butyl-2-hydroxyphenyl)methyl]-4-hydroxy-2,8-dimethyl-1-oxononan-5-yl]carbamate
CID 142658400
(2R,4S,5S)-5-amino-N-(3,3-dimethylbutyl)-4-hydroxy-2-methyl-6-phenylhexanamide
CID 68890142
(4S,5S,7S)-7-[(4-tert-butylphenyl)methyl]-4-hydroxy-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid
CID 22865871
(4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-7-[(4-ethyl-3-hexylphenyl)methyl]-4-hydroxy-8-methyl-2-propan-2-ylnonanamide
CID 154969538
tert-butyl N-[(2R,4S,5S,7S)-7-[[4-(4-aminobutoxy)-3-(3-methoxypropoxy)phenyl]methyl]-1-(butylamino)-4-hydroxy-2,8-dimethyl-1-oxononan-5-yl]carbamate
CID 54407826

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S,7S)-5-amino-N-butyl-7-[(4-tert-butylphenyl)methyl]-4-hydroxy-2,8-dimethylnonanamide;hydrochloride?
The IUPAC name of (2R,4S,5S,7S)-5-amino-N-butyl-7-[(4-tert-butylphenyl)methyl]-4-hydroxy-2,8-dimethylnonanamide;hydrochloride (CID 67802711) is (2R,4S,5S,7S)-5-amino-N-butyl-7-[(4-tert-butylphenyl)methyl]-4-hydroxy-2,8-dimethylnonanamide;hydrochloride.
What is the SMILES notation for (2R,4S,5S,7S)-5-amino-N-butyl-7-[(4-tert-butylphenyl)methyl]-4-hydroxy-2,8-dimethylnonanamide;hydrochloride?
The canonical SMILES for (2R,4S,5S,7S)-5-amino-N-butyl-7-[(4-tert-butylphenyl)methyl]-4-hydroxy-2,8-dimethylnonanamide;hydrochloride is CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(C(C)(C)C)cc1)C(C)C.Cl.
What is the InChIKey of (2R,4S,5S,7S)-5-amino-N-butyl-7-[(4-tert-butylphenyl)methyl]-4-hydroxy-2,8-dimethylnonanamide;hydrochloride?
The InChIKey is ZTUPGRATCSFRFS-HIZAEGLSSA-N. The full InChI is InChI=1S/C26H46N2O2.ClH/c1-8-9-14-28-25(30)19(4)15-24(29)23(27)17-21(18(2)3)16-20-10-12-22(13-11-20)26(5,6)7;/h10-13,18-19,21,23-24,29H,8-9,14-17,27H2,1-7H3,(H,28,30);1H/t19-,21+,23+,24+;/m1./s1.
What are the key properties of (2R,4S,5S,7S)-5-amino-N-butyl-7-[(4-tert-butylphenyl)methyl]-4-hydroxy-2,8-dimethylnonanamide;hydrochloride?
(2R,4S,5S,7S)-5-amino-N-butyl-7-[(4-tert-butylphenyl)methyl]-4-hydroxy-2,8-dimethylnonanamide;hydrochloride has a molecular weight of 455.13 g/mol, XLogP of 5.24, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S,7S)-5-amino-N-butyl-7-[(4-tert-butylphenyl)methyl]-4-hydroxy-2,8-dimethylnonanamide;hydrochloride is sourced from PubChem (CID 67802711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).