(2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl]-2,8-dimethylnonanamide;hydrochloride

C29H46ClN3O4 — CID 23625791

IUPAC(2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl]-2,8-dimethylnonanamide;hydrochloride
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCc2ccncc2)c1)C(C)C.Cl
InChIInChI=1S/C29H45N3O4.ClH/c1-6-7-12-32-29(34)21(4)15-26(33)25(30)18-24(20(2)3)16-23-8-9-27(35-5)28(17-23)36-19-22-10-13-31-14-11-22;/h8-11,13-14,17,20-21,24-26,33H,6-7,12,15-16,18-19,30H2,1-5H3,(H,32,34);1H/t21-,24+,25+,26+;/m1./s1
InChIKeyXBGRVXVRMBBHSO-UOOHXKBVSA-N
MW536.16 g/mol
LogP4.93
Rot. Bonds16

About (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl]-2,8-dimethylnonanamide;hydrochloride

(2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl]-2,8-dimethylnonanamide;hydrochloride (PubChem CID 23625791) has the molecular formula C29H46ClN3O4 and a molecular weight of 536.16 g/mol. Its IUPAC name is (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl]-2,8-dimethylnonanamide;hydrochloride.

Molecular Properties

Compound Name(2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl]-2,8-dimethylnonanamide;hydrochloride
PubChem CID23625791
Molecular FormulaC29H46ClN3O4
Molecular Weight536.16 g/mol
Exact Mass535.32
IUPAC Name(2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl]-2,8-dimethylnonanamide;hydrochloride
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCc2ccncc2)c1)C(C)C.Cl
InChIInChI=1S/C29H45N3O4.ClH/c1-6-7-12-32-29(34)21(4)15-26(33)25(30)18-24(20(2)3)16-23-8-9-27(35-5)28(17-23)36-19-22-10-13-31-14-11-22;/h8-11,13-14,17,20-21,24-26,33H,6-7,12,15-16,18-19,30H2,1-5H3,(H,32,34);1H/t21-,24+,25+,26+;/m1./s1
InChIKeyXBGRVXVRMBBHSO-UOOHXKBVSA-N
XLogP4.93
TPSA106.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.16
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl]-2,8-dimethylnonanamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,4S,5S,7S)-5-amino-4-hydroxy-7-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-2,8-dimethyl-N-[2-(pyridin-2-yl)ethyl]nonanamide
CID 10052707
(2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-{[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl}-2,8-dimethylnonanamide
CID 10074684
(2R,4S,5S,7S)-5-amino-N-butyl-7-{[4-tert-butyl-3-(pyridin-4-ylmethoxy)phenyl]methyl}-4-hydroxy-2,8-dimethylnonanamide
CID 23644729
N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylcyclohexane-1-carboxamide
CID 168280932
hnpsPLA2-IIa Inhibitor, 2f
CID 57339609
5,5-Bis-(3,4-dimethoxy-phenyl)-penta-2,4-dienoic acid (1-methyl-4-pyridin-3-yl-butyl)-amide
CID 14347360
3'',4''-Dimethoxy-biphenyl-4-carboxylic acid (1-methyl-4-pyridin-3-yl-butyl)-amide
CID 14570089
(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-N-(2-pyridin-2-ylethyl)nonanamide;hydrochloride
CID 22874640
3-(3-Cyclopentyloxy-4-methoxyphenyl)-3-(pyridin-4-ylmethyl)pyrrolidin-2-one
CID 44352934
4-methoxy-3-pentoxy-N-(2-pyridin-4-ylethyl)benzamide
CID 54208075
trans-(1S,2S)-N-[(1R)-2-hydroxy-1-(6-propan-2-yloxy-3-pyridinyl)ethyl]-2-phenylcyclopropane-1-carboxamide
CID 71201939
3,4-diethoxy-N-(pyridin-4-ylmethyl)benzamide
CID 788801

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl]-2,8-dimethylnonanamide;hydrochloride?
The IUPAC name of (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl]-2,8-dimethylnonanamide;hydrochloride (CID 23625791) is (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl]-2,8-dimethylnonanamide;hydrochloride.
What is the SMILES notation for (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl]-2,8-dimethylnonanamide;hydrochloride?
The canonical SMILES for (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl]-2,8-dimethylnonanamide;hydrochloride is CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCc2ccncc2)c1)C(C)C.Cl.
What is the InChIKey of (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl]-2,8-dimethylnonanamide;hydrochloride?
The InChIKey is XBGRVXVRMBBHSO-UOOHXKBVSA-N. The full InChI is InChI=1S/C29H45N3O4.ClH/c1-6-7-12-32-29(34)21(4)15-26(33)25(30)18-24(20(2)3)16-23-8-9-27(35-5)28(17-23)36-19-22-10-13-31-14-11-22;/h8-11,13-14,17,20-21,24-26,33H,6-7,12,15-16,18-19,30H2,1-5H3,(H,32,34);1H/t21-,24+,25+,26+;/m1./s1.
What are the key properties of (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl]-2,8-dimethylnonanamide;hydrochloride?
(2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl]-2,8-dimethylnonanamide;hydrochloride has a molecular weight of 536.16 g/mol, XLogP of 4.93, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl]-2,8-dimethylnonanamide;hydrochloride is sourced from PubChem (CID 23625791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).