N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-cyclopentyl-2-methylpropanamide;hydrochloride

About N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-cyclopentyl-2-methylpropanamide;hydrochloride

N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-cyclopentyl-2-methylpropanamide;hydrochloride (PubChem CID 68575539) has the molecular formula C29H51ClN2O5 and a molecular weight of 543.19 g/mol. Its IUPAC name is N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-cyclopentyl-2-methylpropanamide;hydrochloride.

Molecular Properties

Compound Name	N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-cyclopentyl-2-methylpropanamide;hydrochloride
PubChem CID	68575539
Molecular Formula	C29H51ClN2O5
Molecular Weight	543.19 g/mol
Exact Mass	542.35
IUPAC Name	N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-cyclopentyl-2-methylpropanamide;hydrochloride
SMILES	COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)CNC(=O)C(C)(C)C2CCCC2)C(C)C)ccc1OC.Cl
InChI	InChI=1S/C29H50N2O5.ClH/c1-20(2)22(16-21-12-13-26(35-6)27(17-21)36-15-9-14-34-5)18-24(30)25(32)19-31-28(33)29(3,4)23-10-7-8-11-23;/h12-13,17,20,22-25,32H,7-11,14-16,18-19,30H2,1-6H3,(H,31,33);1H/t22-,24-,25-;/m0./s1
InChIKey	IOQVOJZRWOCFCT-IUXZIFGMSA-N
XLogP	4.76
TPSA	103.04 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	16
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.19
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-cyclopentyl-2-methylpropanamide;hydrochloride?

The IUPAC name of N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-cyclopentyl-2-methylpropanamide;hydrochloride (CID 68575539) is N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-cyclopentyl-2-methylpropanamide;hydrochloride.

What is the SMILES notation for N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-cyclopentyl-2-methylpropanamide;hydrochloride?

The canonical SMILES for N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-cyclopentyl-2-methylpropanamide;hydrochloride is COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)CNC(=O)C(C)(C)C2CCCC2)C(C)C)ccc1OC.Cl.

What is the InChIKey of N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-cyclopentyl-2-methylpropanamide;hydrochloride?

The InChIKey is IOQVOJZRWOCFCT-IUXZIFGMSA-N. The full InChI is InChI=1S/C29H50N2O5.ClH/c1-20(2)22(16-21-12-13-26(35-6)27(17-21)36-15-9-14-34-5)18-24(30)25(32)19-31-28(33)29(3,4)23-10-7-8-11-23;/h12-13,17,20,22-25,32H,7-11,14-16,18-19,30H2,1-6H3,(H,31,33);1H/t22-,24-,25-;/m0./s1.

What are the key properties of N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-cyclopentyl-2-methylpropanamide;hydrochloride?

N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-cyclopentyl-2-methylpropanamide;hydrochloride has a molecular weight of 543.19 g/mol, XLogP of 4.76, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-cyclopentyl-2-methylpropanamide;hydrochloride is sourced from PubChem (CID 68575539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).