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

C28H49N3O6 — CID 10007010

IUPAC(2R,4S,5S,7S)-5-amino-N-(5-amino-5-oxopentyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide
SMILESCOCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCCC(N)=O)C(C)C)ccc1OC
InChIInChI=1S/C28H49N3O6/c1-19(2)22(16-21-10-11-25(36-5)26(17-21)37-14-8-13-35-4)18-23(29)24(32)15-20(3)28(34)31-12-7-6-9-27(30)33/h10-11,17,19-20,22-24,32H,6-9,12-16,18,29H2,1-5H3,(H2,30,33)(H,31,34)/t20-,22+,23+,24+/m1/s1
InChIKeyIZYXMVKELAEHKP-KAMZKSLDSA-N
MW523.72 g/mol
LogP2.80
Rot. Bonds20

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

(2R,4S,5S,7S)-5-amino-N-(5-amino-5-oxopentyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide (PubChem CID 10007010) has the molecular formula C28H49N3O6 and a molecular weight of 523.72 g/mol. Its IUPAC name is (2R,4S,5S,7S)-5-amino-N-(5-amino-5-oxopentyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide.

Molecular Properties

Compound Name(2R,4S,5S,7S)-5-amino-N-(5-amino-5-oxopentyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide
PubChem CID10007010
Molecular FormulaC28H49N3O6
Molecular Weight523.72 g/mol
Exact Mass523.36
IUPAC Name(2R,4S,5S,7S)-5-amino-N-(5-amino-5-oxopentyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide
SMILESCOCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCCC(N)=O)C(C)C)ccc1OC
InChIInChI=1S/C28H49N3O6/c1-19(2)22(16-21-10-11-25(36-5)26(17-21)37-14-8-13-35-4)18-23(29)24(32)15-20(3)28(34)31-12-7-6-9-27(30)33/h10-11,17,19-20,22-24,32H,6-9,12-16,18,29H2,1-5H3,(H2,30,33)(H,31,34)/t20-,22+,23+,24+/m1/s1
InChIKeyIZYXMVKELAEHKP-KAMZKSLDSA-N
XLogP2.80
TPSA146.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.72
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S,7S)-5-amino-N-(5-amino-5-oxopentyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide?
The IUPAC name of (2R,4S,5S,7S)-5-amino-N-(5-amino-5-oxopentyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide (CID 10007010) is (2R,4S,5S,7S)-5-amino-N-(5-amino-5-oxopentyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide.
What is the SMILES notation for (2R,4S,5S,7S)-5-amino-N-(5-amino-5-oxopentyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide?
The canonical SMILES for (2R,4S,5S,7S)-5-amino-N-(5-amino-5-oxopentyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide is COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCCC(N)=O)C(C)C)ccc1OC.
What is the InChIKey of (2R,4S,5S,7S)-5-amino-N-(5-amino-5-oxopentyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide?
The InChIKey is IZYXMVKELAEHKP-KAMZKSLDSA-N. The full InChI is InChI=1S/C28H49N3O6/c1-19(2)22(16-21-10-11-25(36-5)26(17-21)37-14-8-13-35-4)18-23(29)24(32)15-20(3)28(34)31-12-7-6-9-27(30)33/h10-11,17,19-20,22-24,32H,6-9,12-16,18,29H2,1-5H3,(H2,30,33)(H,31,34)/t20-,22+,23+,24+/m1/s1.
What are the key properties of (2R,4S,5S,7S)-5-amino-N-(5-amino-5-oxopentyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide?
(2R,4S,5S,7S)-5-amino-N-(5-amino-5-oxopentyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide has a molecular weight of 523.72 g/mol, XLogP of 2.80, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S,7S)-5-amino-N-(5-amino-5-oxopentyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide is sourced from PubChem (CID 10007010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).