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

C28H48N2O7 — CID 23626415

IUPACethyl 3-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C
InChIInChI=1S/C28H48N2O7/c1-7-36-27(32)11-12-30-28(33)20(4)15-24(31)23(29)18-22(19(2)3)16-21-9-10-25(35-6)26(17-21)37-14-8-13-34-5/h9-10,17,19-20,22-24,31H,7-8,11-16,18,29H2,1-6H3,(H,30,33)/t20-,22+,23+,24+/m1/s1
InChIKeyCKOOPCQQFYOAEC-KAMZKSLDSA-N
MW524.70 g/mol
LogP3.10
Rot. Bonds19

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

ethyl 3-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]propanoate (PubChem CID 23626415) has the molecular formula C28H48N2O7 and a molecular weight of 524.70 g/mol. Its IUPAC name is ethyl 3-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]propanoate
PubChem CID23626415
Molecular FormulaC28H48N2O7
Molecular Weight524.70 g/mol
Exact Mass524.35
IUPAC Nameethyl 3-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C
InChIInChI=1S/C28H48N2O7/c1-7-36-27(32)11-12-30-28(33)20(4)15-24(31)23(29)18-22(19(2)3)16-21-9-10-25(35-6)26(17-21)37-14-8-13-34-5/h9-10,17,19-20,22-24,31H,7-8,11-16,18,29H2,1-6H3,(H,30,33)/t20-,22+,23+,24+/m1/s1
InChIKeyCKOOPCQQFYOAEC-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 ethyl 3-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]propanoate?
The IUPAC name of ethyl 3-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]propanoate (CID 23626415) is ethyl 3-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]propanoate is CCOC(=O)CCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C.
What is the InChIKey of ethyl 3-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]propanoate?
The InChIKey is CKOOPCQQFYOAEC-KAMZKSLDSA-N. The full InChI is InChI=1S/C28H48N2O7/c1-7-36-27(32)11-12-30-28(33)20(4)15-24(31)23(29)18-22(19(2)3)16-21-9-10-25(35-6)26(17-21)37-14-8-13-34-5/h9-10,17,19-20,22-24,31H,7-8,11-16,18,29H2,1-6H3,(H,30,33)/t20-,22+,23+,24+/m1/s1.
What are the key properties of ethyl 3-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]propanoate?
ethyl 3-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]propanoate 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 ethyl 3-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]propanoate is sourced from PubChem (CID 23626415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).