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

C28H50N2O4 — CID 10005310

IUPAC(2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[(4-methoxy-3-pentoxyphenyl)methyl]-2,8-dimethylnonanamide
SMILESCCCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCC)C(C)C)ccc1OC
InChIInChI=1S/C28H50N2O4/c1-7-9-11-15-34-27-18-22(12-13-26(27)33-6)17-23(20(3)4)19-24(29)25(31)16-21(5)28(32)30-14-10-8-2/h12-13,18,20-21,23-25,31H,7-11,14-17,19,29H2,1-6H3,(H,30,32)/t21-,23+,24+,25+/m1/s1
InChIKeyGRURNVFMMQASQN-VZVHPENPSA-N
MW478.72 g/mol
LogP5.10
Rot. Bonds18

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

(2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[(4-methoxy-3-pentoxyphenyl)methyl]-2,8-dimethylnonanamide (PubChem CID 10005310) has the molecular formula C28H50N2O4 and a molecular weight of 478.72 g/mol. Its IUPAC name is (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[(4-methoxy-3-pentoxyphenyl)methyl]-2,8-dimethylnonanamide.

Molecular Properties

Compound Name(2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[(4-methoxy-3-pentoxyphenyl)methyl]-2,8-dimethylnonanamide
PubChem CID10005310
Molecular FormulaC28H50N2O4
Molecular Weight478.72 g/mol
Exact Mass478.38
IUPAC Name(2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[(4-methoxy-3-pentoxyphenyl)methyl]-2,8-dimethylnonanamide
SMILESCCCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCC)C(C)C)ccc1OC
InChIInChI=1S/C28H50N2O4/c1-7-9-11-15-34-27-18-22(12-13-26(27)33-6)17-23(20(3)4)19-24(29)25(31)16-21(5)28(32)30-14-10-8-2/h12-13,18,20-21,23-25,31H,7-11,14-17,19,29H2,1-6H3,(H,30,32)/t21-,23+,24+,25+/m1/s1
InChIKeyGRURNVFMMQASQN-VZVHPENPSA-N
XLogP5.10
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.72
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[(4-methoxy-3-pentoxyphenyl)methyl]-2,8-dimethylnonanamide?
The IUPAC name of (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[(4-methoxy-3-pentoxyphenyl)methyl]-2,8-dimethylnonanamide (CID 10005310) is (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[(4-methoxy-3-pentoxyphenyl)methyl]-2,8-dimethylnonanamide.
What is the SMILES notation for (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[(4-methoxy-3-pentoxyphenyl)methyl]-2,8-dimethylnonanamide?
The canonical SMILES for (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[(4-methoxy-3-pentoxyphenyl)methyl]-2,8-dimethylnonanamide is CCCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCC)C(C)C)ccc1OC.
What is the InChIKey of (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[(4-methoxy-3-pentoxyphenyl)methyl]-2,8-dimethylnonanamide?
The InChIKey is GRURNVFMMQASQN-VZVHPENPSA-N. The full InChI is InChI=1S/C28H50N2O4/c1-7-9-11-15-34-27-18-22(12-13-26(27)33-6)17-23(20(3)4)19-24(29)25(31)16-21(5)28(32)30-14-10-8-2/h12-13,18,20-21,23-25,31H,7-11,14-17,19,29H2,1-6H3,(H,30,32)/t21-,23+,24+,25+/m1/s1.
What are the key properties of (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[(4-methoxy-3-pentoxyphenyl)methyl]-2,8-dimethylnonanamide?
(2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[(4-methoxy-3-pentoxyphenyl)methyl]-2,8-dimethylnonanamide has a molecular weight of 478.72 g/mol, XLogP of 5.10, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[(4-methoxy-3-pentoxyphenyl)methyl]-2,8-dimethylnonanamide is sourced from PubChem (CID 10005310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).