(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-N-(3-morpholin-4-ylpropyl)nonanamide

C30H53N3O6 — CID 23626261

IUPAC(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-N-(3-morpholin-4-ylpropyl)nonanamide
SMILESCOCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCN2CCOCC2)C(C)C)ccc1OC
InChIInChI=1S/C30H53N3O6/c1-22(2)25(19-24-8-9-28(37-5)29(20-24)39-15-7-14-36-4)21-26(31)27(34)18-23(3)30(35)32-10-6-11-33-12-16-38-17-13-33/h8-9,20,22-23,25-27,34H,6-7,10-19,21,31H2,1-5H3,(H,32,35)/t23-,25+,26+,27+/m1/s1
InChIKeyVAHBXXANYLMJGM-BDGPUAICSA-N
MW551.77 g/mol
LogP2.87
Rot. Bonds19

About (2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-N-(3-morpholin-4-ylpropyl)nonanamide

(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-N-(3-morpholin-4-ylpropyl)nonanamide (PubChem CID 23626261) has the molecular formula C30H53N3O6 and a molecular weight of 551.77 g/mol. Its IUPAC name is (2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-N-(3-morpholin-4-ylpropyl)nonanamide.

Molecular Properties

Compound Name(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-N-(3-morpholin-4-ylpropyl)nonanamide
PubChem CID23626261
Molecular FormulaC30H53N3O6
Molecular Weight551.77 g/mol
Exact Mass551.39
IUPAC Name(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-N-(3-morpholin-4-ylpropyl)nonanamide
SMILESCOCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCN2CCOCC2)C(C)C)ccc1OC
InChIInChI=1S/C30H53N3O6/c1-22(2)25(19-24-8-9-28(37-5)29(20-24)39-15-7-14-36-4)21-26(31)27(34)18-23(3)30(35)32-10-6-11-33-12-16-38-17-13-33/h8-9,20,22-23,25-27,34H,6-7,10-19,21,31H2,1-5H3,(H,32,35)/t23-,25+,26+,27+/m1/s1
InChIKeyVAHBXXANYLMJGM-BDGPUAICSA-N
XLogP2.87
TPSA115.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.77
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-N-(3-morpholin-4-ylpropyl)nonanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-N-(3-morpholin-4-ylpropyl)nonanamide?
The IUPAC name of (2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-N-(3-morpholin-4-ylpropyl)nonanamide (CID 23626261) is (2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-N-(3-morpholin-4-ylpropyl)nonanamide.
What is the SMILES notation for (2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-N-(3-morpholin-4-ylpropyl)nonanamide?
The canonical SMILES for (2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-N-(3-morpholin-4-ylpropyl)nonanamide is COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCN2CCOCC2)C(C)C)ccc1OC.
What is the InChIKey of (2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-N-(3-morpholin-4-ylpropyl)nonanamide?
The InChIKey is VAHBXXANYLMJGM-BDGPUAICSA-N. The full InChI is InChI=1S/C30H53N3O6/c1-22(2)25(19-24-8-9-28(37-5)29(20-24)39-15-7-14-36-4)21-26(31)27(34)18-23(3)30(35)32-10-6-11-33-12-16-38-17-13-33/h8-9,20,22-23,25-27,34H,6-7,10-19,21,31H2,1-5H3,(H,32,35)/t23-,25+,26+,27+/m1/s1.
What are the key properties of (2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-N-(3-morpholin-4-ylpropyl)nonanamide?
(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-N-(3-morpholin-4-ylpropyl)nonanamide has a molecular weight of 551.77 g/mol, XLogP of 2.87, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-N-(3-morpholin-4-ylpropyl)nonanamide is sourced from PubChem (CID 23626261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).