(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

C30H47N3O5 — CID 10052707

IUPAC(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
SMILESCOCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCc2ccccn2)C(C)C)ccc1OC
InChIInChI=1S/C30H47N3O5/c1-21(2)24(18-23-10-11-28(37-5)29(19-23)38-16-8-15-36-4)20-26(31)27(34)17-22(3)30(35)33-14-12-25-9-6-7-13-32-25/h6-7,9-11,13,19,21-22,24,26-27,34H,8,12,14-18,20,31H2,1-5H3,(H,33,35)/t22-,24+,26+,27+/m1/s1
InChIKeyOOWLJDUZVJCLKH-LWGQKRLESA-N
MW529.72 g/mol
LogP3.78
Rot. Bonds18

About (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

(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 (PubChem CID 10052707) has the molecular formula C30H47N3O5 and a molecular weight of 529.72 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-(2-pyridin-2-ylethyl)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-(2-pyridin-2-ylethyl)nonanamide
PubChem CID10052707
Molecular FormulaC30H47N3O5
Molecular Weight529.72 g/mol
Exact Mass529.35
IUPAC Name(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
SMILESCOCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCc2ccccn2)C(C)C)ccc1OC
InChIInChI=1S/C30H47N3O5/c1-21(2)24(18-23-10-11-28(37-5)29(19-23)38-16-8-15-36-4)20-26(31)27(34)17-22(3)30(35)33-14-12-25-9-6-7-13-32-25/h6-7,9-11,13,19,21-22,24,26-27,34H,8,12,14-18,20,31H2,1-5H3,(H,33,35)/t22-,24+,26+,27+/m1/s1
InChIKeyOOWLJDUZVJCLKH-LWGQKRLESA-N
XLogP3.78
TPSA115.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.72
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(2-pyridin-2-ylethyl)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-(2-pyridin-2-ylethyl)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-(2-pyridin-2-ylethyl)nonanamide (CID 10052707) is (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.
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-(2-pyridin-2-ylethyl)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-(2-pyridin-2-ylethyl)nonanamide is COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCc2ccccn2)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-(2-pyridin-2-ylethyl)nonanamide?
The InChIKey is OOWLJDUZVJCLKH-LWGQKRLESA-N. The full InChI is InChI=1S/C30H47N3O5/c1-21(2)24(18-23-10-11-28(37-5)29(19-23)38-16-8-15-36-4)20-26(31)27(34)17-22(3)30(35)33-14-12-25-9-6-7-13-32-25/h6-7,9-11,13,19,21-22,24,26-27,34H,8,12,14-18,20,31H2,1-5H3,(H,33,35)/t22-,24+,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-(2-pyridin-2-ylethyl)nonanamide?
(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 has a molecular weight of 529.72 g/mol, XLogP of 3.78, 18 rotatable bonds, 3 hydrogen bond donors, and 7 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-(2-pyridin-2-ylethyl)nonanamide is sourced from PubChem (CID 10052707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).