(2S,4S,5S,7S)-5-amino-N-(2,2-dimethyl-3-pyridin-4-ylpropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride

C35H58ClN3O5 — CID 122194987

IUPAC(2S,4S,5S,7S)-5-amino-N-(2,2-dimethyl-3-pyridin-4-ylpropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride
SMILESCOCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)Cc2ccncc2)C(C)C)C(C)C)ccc1OC.Cl
InChIInChI=1S/C35H57N3O5.ClH/c1-24(2)28(18-27-10-11-32(42-8)33(19-27)43-17-9-16-41-7)20-30(36)31(39)21-29(25(3)4)34(40)38-23-35(5,6)22-26-12-14-37-15-13-26;/h10-15,19,24-25,28-31,39H,9,16-18,20-23,36H2,1-8H3,(H,38,40);1H/t28-,29-,30-,31-;/m0./s1
InChIKeyBOLUPDFBPJQHMF-IUQRHOJWSA-N
MW636.32 g/mol
LogP5.87
Rot. Bonds20

About (2S,4S,5S,7S)-5-amino-N-(2,2-dimethyl-3-pyridin-4-ylpropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride

(2S,4S,5S,7S)-5-amino-N-(2,2-dimethyl-3-pyridin-4-ylpropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride (PubChem CID 122194987) has the molecular formula C35H58ClN3O5 and a molecular weight of 636.32 g/mol. Its IUPAC name is (2S,4S,5S,7S)-5-amino-N-(2,2-dimethyl-3-pyridin-4-ylpropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride.

Molecular Properties

Compound Name(2S,4S,5S,7S)-5-amino-N-(2,2-dimethyl-3-pyridin-4-ylpropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride
PubChem CID122194987
Molecular FormulaC35H58ClN3O5
Molecular Weight636.32 g/mol
Exact Mass635.41
IUPAC Name(2S,4S,5S,7S)-5-amino-N-(2,2-dimethyl-3-pyridin-4-ylpropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride
SMILESCOCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)Cc2ccncc2)C(C)C)C(C)C)ccc1OC.Cl
InChIInChI=1S/C35H57N3O5.ClH/c1-24(2)28(18-27-10-11-32(42-8)33(19-27)43-17-9-16-41-7)20-30(36)31(39)21-29(25(3)4)34(40)38-23-35(5,6)22-26-12-14-37-15-13-26;/h10-15,19,24-25,28-31,39H,9,16-18,20-23,36H2,1-8H3,(H,38,40);1H/t28-,29-,30-,31-;/m0./s1
InChIKeyBOLUPDFBPJQHMF-IUQRHOJWSA-N
XLogP5.87
TPSA115.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.32
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,4S,5S,7S)-5-amino-N-(2,2-dimethyl-3-pyridin-4-ylpropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S,7S)-5-amino-N-(2,2-dimethyl-3-pyridin-4-ylpropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride?
The IUPAC name of (2S,4S,5S,7S)-5-amino-N-(2,2-dimethyl-3-pyridin-4-ylpropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride (CID 122194987) is (2S,4S,5S,7S)-5-amino-N-(2,2-dimethyl-3-pyridin-4-ylpropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride.
What is the SMILES notation for (2S,4S,5S,7S)-5-amino-N-(2,2-dimethyl-3-pyridin-4-ylpropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride?
The canonical SMILES for (2S,4S,5S,7S)-5-amino-N-(2,2-dimethyl-3-pyridin-4-ylpropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride is COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)Cc2ccncc2)C(C)C)C(C)C)ccc1OC.Cl.
What is the InChIKey of (2S,4S,5S,7S)-5-amino-N-(2,2-dimethyl-3-pyridin-4-ylpropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride?
The InChIKey is BOLUPDFBPJQHMF-IUQRHOJWSA-N. The full InChI is InChI=1S/C35H57N3O5.ClH/c1-24(2)28(18-27-10-11-32(42-8)33(19-27)43-17-9-16-41-7)20-30(36)31(39)21-29(25(3)4)34(40)38-23-35(5,6)22-26-12-14-37-15-13-26;/h10-15,19,24-25,28-31,39H,9,16-18,20-23,36H2,1-8H3,(H,38,40);1H/t28-,29-,30-,31-;/m0./s1.
What are the key properties of (2S,4S,5S,7S)-5-amino-N-(2,2-dimethyl-3-pyridin-4-ylpropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride?
(2S,4S,5S,7S)-5-amino-N-(2,2-dimethyl-3-pyridin-4-ylpropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride has a molecular weight of 636.32 g/mol, XLogP of 5.87, 20 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S,7S)-5-amino-N-(2,2-dimethyl-3-pyridin-4-ylpropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride is sourced from PubChem (CID 122194987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).