(2S,4S,5S,7S)-5-amino-N-[2,2-dimethyl-3-[4-(4-methylphenyl)triazol-1-yl]propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride

C39H62ClN5O5 — CID 122195044

IUPAC(2S,4S,5S,7S)-5-amino-N-[2,2-dimethyl-3-[4-(4-methylphenyl)triazol-1-yl]propyl]-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)Cn2cc(-c3ccc(C)cc3)nn2)C(C)C)C(C)C)ccc1OC.Cl
InChIInChI=1S/C39H61N5O5.ClH/c1-26(2)31(19-29-13-16-36(48-9)37(20-29)49-18-10-17-47-8)21-33(40)35(45)22-32(27(3)4)38(46)41-24-39(6,7)25-44-23-34(42-43-44)30-14-11-28(5)12-15-30;/h11-16,20,23,26-27,31-33,35,45H,10,17-19,21-22,24-25,40H2,1-9H3,(H,41,46);1H/t31-,32-,33-,35-;/m0./s1
InChIKeyJJMYZBDMERWBJP-OAOAKUJWSA-N
MW716.41 g/mol
LogP6.50
Rot. Bonds21

About (2S,4S,5S,7S)-5-amino-N-[2,2-dimethyl-3-[4-(4-methylphenyl)triazol-1-yl]propyl]-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-[4-(4-methylphenyl)triazol-1-yl]propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride (PubChem CID 122195044) has the molecular formula C39H62ClN5O5 and a molecular weight of 716.41 g/mol. Its IUPAC name is (2S,4S,5S,7S)-5-amino-N-[2,2-dimethyl-3-[4-(4-methylphenyl)triazol-1-yl]propyl]-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-[4-(4-methylphenyl)triazol-1-yl]propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride
PubChem CID122195044
Molecular FormulaC39H62ClN5O5
Molecular Weight716.41 g/mol
Exact Mass715.44
IUPAC Name(2S,4S,5S,7S)-5-amino-N-[2,2-dimethyl-3-[4-(4-methylphenyl)triazol-1-yl]propyl]-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)Cn2cc(-c3ccc(C)cc3)nn2)C(C)C)C(C)C)ccc1OC.Cl
InChIInChI=1S/C39H61N5O5.ClH/c1-26(2)31(19-29-13-16-36(48-9)37(20-29)49-18-10-17-47-8)21-33(40)35(45)22-32(27(3)4)38(46)41-24-39(6,7)25-44-23-34(42-43-44)30-14-11-28(5)12-15-30;/h11-16,20,23,26-27,31-33,35,45H,10,17-19,21-22,24-25,40H2,1-9H3,(H,41,46);1H/t31-,32-,33-,35-;/m0./s1
InChIKeyJJMYZBDMERWBJP-OAOAKUJWSA-N
XLogP6.50
TPSA133.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.41
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[4-(4-methylphenyl)triazol-1-yl]propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S,7S)-5-amino-N-[2,2-dimethyl-3-[4-(4-methylphenyl)triazol-1-yl]propyl]-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-[4-(4-methylphenyl)triazol-1-yl]propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride (CID 122195044) is (2S,4S,5S,7S)-5-amino-N-[2,2-dimethyl-3-[4-(4-methylphenyl)triazol-1-yl]propyl]-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-[4-(4-methylphenyl)triazol-1-yl]propyl]-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-[4-(4-methylphenyl)triazol-1-yl]propyl]-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)Cn2cc(-c3ccc(C)cc3)nn2)C(C)C)C(C)C)ccc1OC.Cl.
What is the InChIKey of (2S,4S,5S,7S)-5-amino-N-[2,2-dimethyl-3-[4-(4-methylphenyl)triazol-1-yl]propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride?
The InChIKey is JJMYZBDMERWBJP-OAOAKUJWSA-N. The full InChI is InChI=1S/C39H61N5O5.ClH/c1-26(2)31(19-29-13-16-36(48-9)37(20-29)49-18-10-17-47-8)21-33(40)35(45)22-32(27(3)4)38(46)41-24-39(6,7)25-44-23-34(42-43-44)30-14-11-28(5)12-15-30;/h11-16,20,23,26-27,31-33,35,45H,10,17-19,21-22,24-25,40H2,1-9H3,(H,41,46);1H/t31-,32-,33-,35-;/m0./s1.
What are the key properties of (2S,4S,5S,7S)-5-amino-N-[2,2-dimethyl-3-[4-(4-methylphenyl)triazol-1-yl]propyl]-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-[4-(4-methylphenyl)triazol-1-yl]propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride has a molecular weight of 716.41 g/mol, XLogP of 6.50, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S,7S)-5-amino-N-[2,2-dimethyl-3-[4-(4-methylphenyl)triazol-1-yl]propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride is sourced from PubChem (CID 122195044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).