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

C27H48N2O5 — CID 10050847

IUPAC(2R,4S,5S,7S)-5-amino-N-butyl-7-[[3-(2-ethoxyethoxy)-4-methoxyphenyl]methyl]-4-hydroxy-2,8-dimethylnonanamide
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCOCC)c1)C(C)C
InChIInChI=1S/C27H48N2O5/c1-7-9-12-29-27(31)20(5)15-24(30)23(28)18-22(19(3)4)16-21-10-11-25(32-6)26(17-21)34-14-13-33-8-2/h10-11,17,19-20,22-24,30H,7-9,12-16,18,28H2,1-6H3,(H,29,31)/t20-,22+,23+,24+/m1/s1
InChIKeyMQDKZJRKRITDHE-KAMZKSLDSA-N
MW480.69 g/mol
LogP3.95
Rot. Bonds18

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

(2R,4S,5S,7S)-5-amino-N-butyl-7-[[3-(2-ethoxyethoxy)-4-methoxyphenyl]methyl]-4-hydroxy-2,8-dimethylnonanamide (PubChem CID 10050847) has the molecular formula C27H48N2O5 and a molecular weight of 480.69 g/mol. Its IUPAC name is (2R,4S,5S,7S)-5-amino-N-butyl-7-[[3-(2-ethoxyethoxy)-4-methoxyphenyl]methyl]-4-hydroxy-2,8-dimethylnonanamide.

Molecular Properties

Compound Name(2R,4S,5S,7S)-5-amino-N-butyl-7-[[3-(2-ethoxyethoxy)-4-methoxyphenyl]methyl]-4-hydroxy-2,8-dimethylnonanamide
PubChem CID10050847
Molecular FormulaC27H48N2O5
Molecular Weight480.69 g/mol
Exact Mass480.36
IUPAC Name(2R,4S,5S,7S)-5-amino-N-butyl-7-[[3-(2-ethoxyethoxy)-4-methoxyphenyl]methyl]-4-hydroxy-2,8-dimethylnonanamide
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCOCC)c1)C(C)C
InChIInChI=1S/C27H48N2O5/c1-7-9-12-29-27(31)20(5)15-24(30)23(28)18-22(19(3)4)16-21-10-11-25(32-6)26(17-21)34-14-13-33-8-2/h10-11,17,19-20,22-24,30H,7-9,12-16,18,28H2,1-6H3,(H,29,31)/t20-,22+,23+,24+/m1/s1
InChIKeyMQDKZJRKRITDHE-KAMZKSLDSA-N
XLogP3.95
TPSA103.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.69
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-7-[[3-(2-ethoxyethoxy)-4-methoxyphenyl]methyl]-4-hydroxy-2,8-dimethylnonanamide?
The IUPAC name of (2R,4S,5S,7S)-5-amino-N-butyl-7-[[3-(2-ethoxyethoxy)-4-methoxyphenyl]methyl]-4-hydroxy-2,8-dimethylnonanamide (CID 10050847) is (2R,4S,5S,7S)-5-amino-N-butyl-7-[[3-(2-ethoxyethoxy)-4-methoxyphenyl]methyl]-4-hydroxy-2,8-dimethylnonanamide.
What is the SMILES notation for (2R,4S,5S,7S)-5-amino-N-butyl-7-[[3-(2-ethoxyethoxy)-4-methoxyphenyl]methyl]-4-hydroxy-2,8-dimethylnonanamide?
The canonical SMILES for (2R,4S,5S,7S)-5-amino-N-butyl-7-[[3-(2-ethoxyethoxy)-4-methoxyphenyl]methyl]-4-hydroxy-2,8-dimethylnonanamide is CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCOCC)c1)C(C)C.
What is the InChIKey of (2R,4S,5S,7S)-5-amino-N-butyl-7-[[3-(2-ethoxyethoxy)-4-methoxyphenyl]methyl]-4-hydroxy-2,8-dimethylnonanamide?
The InChIKey is MQDKZJRKRITDHE-KAMZKSLDSA-N. The full InChI is InChI=1S/C27H48N2O5/c1-7-9-12-29-27(31)20(5)15-24(30)23(28)18-22(19(3)4)16-21-10-11-25(32-6)26(17-21)34-14-13-33-8-2/h10-11,17,19-20,22-24,30H,7-9,12-16,18,28H2,1-6H3,(H,29,31)/t20-,22+,23+,24+/m1/s1.
What are the key properties of (2R,4S,5S,7S)-5-amino-N-butyl-7-[[3-(2-ethoxyethoxy)-4-methoxyphenyl]methyl]-4-hydroxy-2,8-dimethylnonanamide?
(2R,4S,5S,7S)-5-amino-N-butyl-7-[[3-(2-ethoxyethoxy)-4-methoxyphenyl]methyl]-4-hydroxy-2,8-dimethylnonanamide has a molecular weight of 480.69 g/mol, XLogP of 3.95, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S,7S)-5-amino-N-butyl-7-[[3-(2-ethoxyethoxy)-4-methoxyphenyl]methyl]-4-hydroxy-2,8-dimethylnonanamide is sourced from PubChem (CID 10050847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).