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

C30H46N2O4 — CID 10458588

IUPAC(2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethylnonanamide
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCc2ccccc2)c1)C(C)C
InChIInChI=1S/C30H46N2O4/c1-6-7-15-32-30(34)22(4)16-27(33)26(31)19-25(21(2)3)17-24-13-14-28(35-5)29(18-24)36-20-23-11-9-8-10-12-23/h8-14,18,21-22,25-27,33H,6-7,15-17,19-20,31H2,1-5H3,(H,32,34)/t22-,25+,26+,27+/m1/s1
InChIKeyOORIRDYAQRJXHO-IKPAXAHWSA-N
MW498.71 g/mol
LogP5.11
Rot. Bonds16

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

(2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethylnonanamide (PubChem CID 10458588) has the molecular formula C30H46N2O4 and a molecular weight of 498.71 g/mol. Its IUPAC name is (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethylnonanamide.

Molecular Properties

Compound Name(2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethylnonanamide
PubChem CID10458588
Molecular FormulaC30H46N2O4
Molecular Weight498.71 g/mol
Exact Mass498.35
IUPAC Name(2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethylnonanamide
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCc2ccccc2)c1)C(C)C
InChIInChI=1S/C30H46N2O4/c1-6-7-15-32-30(34)22(4)16-27(33)26(31)19-25(21(2)3)17-24-13-14-28(35-5)29(18-24)36-20-23-11-9-8-10-12-23/h8-14,18,21-22,25-27,33H,6-7,15-17,19-20,31H2,1-5H3,(H,32,34)/t22-,25+,26+,27+/m1/s1
InChIKeyOORIRDYAQRJXHO-IKPAXAHWSA-N
XLogP5.11
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.71
LogP ≤ 55.11
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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Related Compounds

(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethylnonanoic acid
CID 22865675
5-amino-4-hydroxy-N-(3-hydroxypropyl)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide;hydrochloride
CID 74071191
(2R,4S,5S,7S)-5-amino-7-[[3-(2-amino-2-oxoethoxy)-4-tert-butylphenyl]methyl]-N-butyl-4-hydroxy-2,8-dimethylnonanamide;hydrochloride
CID 45263616
(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-(3-phenylpropyl)-2-propan-2-ylnonanamide;hydrochloride
CID 122195013
(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutoxy)phenyl]methyl]-2,8-dimethylnonanoic acid
CID 22865673
(2R,4S,5S,7S)-5-amino-7-[[3-(3-ethoxypropoxy)-4-methoxyphenyl]methyl]-4-hydroxy-2,8-dimethylnonanoic acid
CID 22865669
(2R,4S,5S,7S)-5-amino-N-butyl-7-[(4-tert-butylphenyl)methyl]-4-hydroxy-2,8-dimethylnonanamide;hydrochloride
CID 67802711
(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-N-(2-morpholin-4-ylethyl)nonanamide
CID 23625021
ethyl 2-[4-[(2S,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-7-methyl-8-oxo-2-propan-2-yloctyl]phenoxy]acetate
CID 10344400
(2R)-N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methoxy-3-phenylpropanamide
CID 68576047
5-amino-4-hydroxy-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide
CID 56663749
(2R,4S,5S,7S)-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid
CID 22865836

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethylnonanamide?
The IUPAC name of (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethylnonanamide (CID 10458588) is (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethylnonanamide.
What is the SMILES notation for (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethylnonanamide?
The canonical SMILES for (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethylnonanamide is CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCc2ccccc2)c1)C(C)C.
What is the InChIKey of (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethylnonanamide?
The InChIKey is OORIRDYAQRJXHO-IKPAXAHWSA-N. The full InChI is InChI=1S/C30H46N2O4/c1-6-7-15-32-30(34)22(4)16-27(33)26(31)19-25(21(2)3)17-24-13-14-28(35-5)29(18-24)36-20-23-11-9-8-10-12-23/h8-14,18,21-22,25-27,33H,6-7,15-17,19-20,31H2,1-5H3,(H,32,34)/t22-,25+,26+,27+/m1/s1.
What are the key properties of (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethylnonanamide?
(2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethylnonanamide has a molecular weight of 498.71 g/mol, XLogP of 5.11, 16 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-phenylmethoxyphenyl)methyl]-2,8-dimethylnonanamide is sourced from PubChem (CID 10458588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).