N-[(2S,4S,5S)-4-amino-6-benzamido-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide

C28H41N3O5 — CID 68622656

IUPACN-[(2S,4S,5S)-4-amino-6-benzamido-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide
SMILESCOCCCCOc1ccccc1C(=O)NC[C@@H](C[C@H](N)[C@@H](O)CNC(=O)c1ccccc1)C(C)C
InChIInChI=1S/C28H41N3O5/c1-20(2)22(17-24(29)25(32)19-31-27(33)21-11-5-4-6-12-21)18-30-28(34)23-13-7-8-14-26(23)36-16-10-9-15-35-3/h4-8,11-14,20,22,24-25,32H,9-10,15-19,29H2,1-3H3,(H,30,34)(H,31,33)/t22-,24+,25+/m1/s1
InChIKeyQXUHWYFHHQHATB-VJTSUQJLSA-N
MW499.65 g/mol
LogP3.00
Rot. Bonds16

About N-[(2S,4S,5S)-4-amino-6-benzamido-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide

N-[(2S,4S,5S)-4-amino-6-benzamido-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide (PubChem CID 68622656) has the molecular formula C28H41N3O5 and a molecular weight of 499.65 g/mol. Its IUPAC name is N-[(2S,4S,5S)-4-amino-6-benzamido-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide.

Molecular Properties

Compound NameN-[(2S,4S,5S)-4-amino-6-benzamido-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide
PubChem CID68622656
Molecular FormulaC28H41N3O5
Molecular Weight499.65 g/mol
Exact Mass499.30
IUPAC NameN-[(2S,4S,5S)-4-amino-6-benzamido-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide
SMILESCOCCCCOc1ccccc1C(=O)NC[C@@H](C[C@H](N)[C@@H](O)CNC(=O)c1ccccc1)C(C)C
InChIInChI=1S/C28H41N3O5/c1-20(2)22(17-24(29)25(32)19-31-27(33)21-11-5-4-6-12-21)18-30-28(34)23-13-7-8-14-26(23)36-16-10-9-15-35-3/h4-8,11-14,20,22,24-25,32H,9-10,15-19,29H2,1-3H3,(H,30,34)(H,31,33)/t22-,24+,25+/m1/s1
InChIKeyQXUHWYFHHQHATB-VJTSUQJLSA-N
XLogP3.00
TPSA122.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.65
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-amino-6-(dimethylcarbamoylamino)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide
CID 68623706
N-[(2S,4S,5S)-4-amino-6-(dimethylcarbamoylamino)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;hydrochloride
CID 68623087
N-[(2S,4S,5S)-4-amino-6-(butan-2-ylamino)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide
CID 68622900
N-[(2S,4S,5S)-4-amino-6-[(2,2-difluoro-2-phenylacetyl)amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;hydrochloride
CID 68623780
N-[4-amino-5-hydroxy-2-propan-2-yl-6-[[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propanoyl]amino]hexyl]-2-(4-methoxybutoxy)benzamide
CID 87519412
N-[4-amino-5-hydroxy-2-propan-2-yl-6-(propan-2-ylsulfonylamino)hexyl]-2-(3-methoxypropoxy)benzamide
CID 68623318
N-[(2S,4S,5S)-4-amino-6-[[2,2-dimethyl-4-(methylamino)butanoyl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide
CID 68624237
N-[4-amino-6-(2,2-dimethylhexanoylamino)-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide
CID 68623767
N-[4-amino-6-[[2,2-dimethyl-4-(methylamino)butanoyl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide
CID 68624233
N-[(2S,4S,5S)-4-amino-6-[[(2S)-hexan-2-yl]amino]-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide;dihydrochloride
CID 68622634
N-[4-amino-5-hydroxy-2-propan-2-yl-6-[(3,3,3-trifluoro-2-methoxy-2-methylpropanoyl)amino]hexyl]-2-(4-methoxybutoxy)benzamide;hydrochloride
CID 68622903
N-[(2S,4S,5S)-4-amino-5-hydroxy-2-propan-2-yl-6-[[1-(trifluoromethyl)cyclobutanecarbonyl]amino]hexyl]-2-(4-methoxybutoxy)benzamide
CID 68623876

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4S,5S)-4-amino-6-benzamido-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide?
The IUPAC name of N-[(2S,4S,5S)-4-amino-6-benzamido-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide (CID 68622656) is N-[(2S,4S,5S)-4-amino-6-benzamido-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide.
What is the SMILES notation for N-[(2S,4S,5S)-4-amino-6-benzamido-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide?
The canonical SMILES for N-[(2S,4S,5S)-4-amino-6-benzamido-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide is COCCCCOc1ccccc1C(=O)NC[C@@H](C[C@H](N)[C@@H](O)CNC(=O)c1ccccc1)C(C)C.
What is the InChIKey of N-[(2S,4S,5S)-4-amino-6-benzamido-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide?
The InChIKey is QXUHWYFHHQHATB-VJTSUQJLSA-N. The full InChI is InChI=1S/C28H41N3O5/c1-20(2)22(17-24(29)25(32)19-31-27(33)21-11-5-4-6-12-21)18-30-28(34)23-13-7-8-14-26(23)36-16-10-9-15-35-3/h4-8,11-14,20,22,24-25,32H,9-10,15-19,29H2,1-3H3,(H,30,34)(H,31,33)/t22-,24+,25+/m1/s1.
What are the key properties of N-[(2S,4S,5S)-4-amino-6-benzamido-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide?
N-[(2S,4S,5S)-4-amino-6-benzamido-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide has a molecular weight of 499.65 g/mol, XLogP of 3.00, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4S,5S)-4-amino-6-benzamido-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide is sourced from PubChem (CID 68622656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).