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

C29H50N2O7 — CID 23626419

IUPAC4-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]butyl acetate
SMILESCOCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCCOC(C)=O)C(C)C)ccc1OC
InChIInChI=1S/C29H50N2O7/c1-20(2)24(17-23-10-11-27(36-6)28(18-23)38-15-9-13-35-5)19-25(30)26(33)16-21(3)29(34)31-12-7-8-14-37-22(4)32/h10-11,18,20-21,24-26,33H,7-9,12-17,19,30H2,1-6H3,(H,31,34)/t21-,24+,25+,26+/m1/s1
InChIKeyWTTJOVMSIMZPJD-NDEVUPSOSA-N
MW538.73 g/mol
LogP3.49
Rot. Bonds20

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

4-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]butyl acetate (PubChem CID 23626419) has the molecular formula C29H50N2O7 and a molecular weight of 538.73 g/mol. Its IUPAC name is 4-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]butyl acetate.

Molecular Properties

Compound Name4-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]butyl acetate
PubChem CID23626419
Molecular FormulaC29H50N2O7
Molecular Weight538.73 g/mol
Exact Mass538.36
IUPAC Name4-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]butyl acetate
SMILESCOCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCCOC(C)=O)C(C)C)ccc1OC
InChIInChI=1S/C29H50N2O7/c1-20(2)24(17-23-10-11-27(36-6)28(18-23)38-15-9-13-35-5)19-25(30)26(33)16-21(3)29(34)31-12-7-8-14-37-22(4)32/h10-11,18,20-21,24-26,33H,7-9,12-17,19,30H2,1-6H3,(H,31,34)/t21-,24+,25+,26+/m1/s1
InChIKeyWTTJOVMSIMZPJD-NDEVUPSOSA-N
XLogP3.49
TPSA129.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.73
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

CID 5493444
CID 5493444
CID 6918427
CID 6918427
CID 9887704
CID 9887704
CID 9982638
CID 9982638
CID 10051534
CID 10051534
CID 10324039
CID 10324039
CID 10345514
CID 10345514
CID 10458588
CID 10458588
CID 23625484
CID 23625484
CID 23625646
CID 23625646
CID 23625797
CID 23625797
CID 23625799
CID 23625799

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]butyl acetate?
The IUPAC name of 4-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]butyl acetate (CID 23626419) is 4-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]butyl acetate.
What is the SMILES notation for 4-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]butyl acetate?
The canonical SMILES for 4-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]butyl acetate is COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCCOC(C)=O)C(C)C)ccc1OC.
What is the InChIKey of 4-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]butyl acetate?
The InChIKey is WTTJOVMSIMZPJD-NDEVUPSOSA-N. The full InChI is InChI=1S/C29H50N2O7/c1-20(2)24(17-23-10-11-27(36-6)28(18-23)38-15-9-13-35-5)19-25(30)26(33)16-21(3)29(34)31-12-7-8-14-37-22(4)32/h10-11,18,20-21,24-26,33H,7-9,12-17,19,30H2,1-6H3,(H,31,34)/t21-,24+,25+,26+/m1/s1.
What are the key properties of 4-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]butyl acetate?
4-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]butyl acetate has a molecular weight of 538.73 g/mol, XLogP of 3.49, 20 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]butyl acetate is sourced from PubChem (CID 23626419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).