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

C30H47ClN2O4 — CID 23624857

IUPAC(2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethylnonanamide;hydrochloride
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCc2ccccc2)c1)C(C)C.Cl
InChIInChI=1S/C30H46N2O4.ClH/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);1H/t22-,25+,26+,27+;/m1./s1
InChIKeyJGRQUGJQERRYJM-GSJHZVIBSA-N
MW535.17 g/mol
LogP5.53
Rot. Bonds16

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

(2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethylnonanamide;hydrochloride (PubChem CID 23624857) has the molecular formula C30H47ClN2O4 and a molecular weight of 535.17 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;hydrochloride.

Molecular Properties

Compound Name(2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethylnonanamide;hydrochloride
PubChem CID23624857
Molecular FormulaC30H47ClN2O4
Molecular Weight535.17 g/mol
Exact Mass534.32
IUPAC Name(2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethylnonanamide;hydrochloride
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCc2ccccc2)c1)C(C)C.Cl
InChIInChI=1S/C30H46N2O4.ClH/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);1H/t22-,25+,26+,27+;/m1./s1
InChIKeyJGRQUGJQERRYJM-GSJHZVIBSA-N
XLogP5.53
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.17
LogP ≤ 55.53
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-phenylmethoxyphenyl)methyl]-2,8-dimethylnonanamide;hydrochloride?
The IUPAC name of (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethylnonanamide;hydrochloride (CID 23624857) is (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethylnonanamide;hydrochloride.
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;hydrochloride?
The canonical SMILES for (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethylnonanamide;hydrochloride is CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCc2ccccc2)c1)C(C)C.Cl.
What is the InChIKey of (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethylnonanamide;hydrochloride?
The InChIKey is JGRQUGJQERRYJM-GSJHZVIBSA-N. The full InChI is InChI=1S/C30H46N2O4.ClH/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);1H/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;hydrochloride?
(2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethylnonanamide;hydrochloride has a molecular weight of 535.17 g/mol, XLogP of 5.53, 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;hydrochloride is sourced from PubChem (CID 23624857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).