methyl 4-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]butanoate

C28H48N2O7 — CID 23626417

IUPACmethyl 4-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]butanoate
SMILESCOCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCC(=O)OC)C(C)C)ccc1OC
InChIInChI=1S/C28H48N2O7/c1-19(2)22(16-21-10-11-25(35-5)26(17-21)37-14-8-13-34-4)18-23(29)24(31)15-20(3)28(33)30-12-7-9-27(32)36-6/h10-11,17,19-20,22-24,31H,7-9,12-16,18,29H2,1-6H3,(H,30,33)/t20-,22+,23+,24+/m1/s1
InChIKeyNROMLGQKAFLGFR-KAMZKSLDSA-N
MW524.70 g/mol
LogP3.10
Rot. Bonds19

About methyl 4-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]butanoate

methyl 4-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]butanoate (PubChem CID 23626417) has the molecular formula C28H48N2O7 and a molecular weight of 524.70 g/mol. Its IUPAC name is methyl 4-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]butanoate
PubChem CID23626417
Molecular FormulaC28H48N2O7
Molecular Weight524.70 g/mol
Exact Mass524.35
IUPAC Namemethyl 4-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]butanoate
SMILESCOCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCC(=O)OC)C(C)C)ccc1OC
InChIInChI=1S/C28H48N2O7/c1-19(2)22(16-21-10-11-25(35-5)26(17-21)37-14-8-13-34-4)18-23(29)24(31)15-20(3)28(33)30-12-7-9-27(32)36-6/h10-11,17,19-20,22-24,31H,7-9,12-16,18,29H2,1-6H3,(H,30,33)/t20-,22+,23+,24+/m1/s1
InChIKeyNROMLGQKAFLGFR-KAMZKSLDSA-N
XLogP3.10
TPSA129.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.70
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]butanoate?
The IUPAC name of methyl 4-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]butanoate (CID 23626417) is methyl 4-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]butanoate?
The canonical SMILES for methyl 4-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]butanoate is COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCC(=O)OC)C(C)C)ccc1OC.
What is the InChIKey of methyl 4-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]butanoate?
The InChIKey is NROMLGQKAFLGFR-KAMZKSLDSA-N. The full InChI is InChI=1S/C28H48N2O7/c1-19(2)22(16-21-10-11-25(35-5)26(17-21)37-14-8-13-34-4)18-23(29)24(31)15-20(3)28(33)30-12-7-9-27(32)36-6/h10-11,17,19-20,22-24,31H,7-9,12-16,18,29H2,1-6H3,(H,30,33)/t20-,22+,23+,24+/m1/s1.
What are the key properties of methyl 4-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]butanoate?
methyl 4-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]butanoate has a molecular weight of 524.70 g/mol, XLogP of 3.10, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]butanoate is sourced from PubChem (CID 23626417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).