N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]cyclopentanecarboxamide;hydrochloride

C21H33ClN2O4 — CID 146118861

IUPACN-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]cyclopentanecarboxamide;hydrochloride
SMILESCN(CCc1ccccc1)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNC(=O)C1CCCC1.Cl
InChIInChI=1S/C21H32N2O4.ClH/c1-23(12-11-15-7-3-2-4-8-15)19-17(27-18(14-24)20(19)25)13-22-21(26)16-9-5-6-10-16;/h2-4,7-8,16-20,24-25H,5-6,9-14H2,1H3,(H,22,26);1H/t17-,18+,19+,20-;/m1./s1
InChIKeyWPDOZRFWIUYWQT-GCGMKQBYSA-N
MW412.96 g/mol
LogP1.38
Rot. Bonds8

About N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]cyclopentanecarboxamide;hydrochloride

N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]cyclopentanecarboxamide;hydrochloride (PubChem CID 146118861) has the molecular formula C21H33ClN2O4 and a molecular weight of 412.96 g/mol. Its IUPAC name is N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]cyclopentanecarboxamide;hydrochloride.

Molecular Properties

Compound NameN-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]cyclopentanecarboxamide;hydrochloride
PubChem CID146118861
Molecular FormulaC21H33ClN2O4
Molecular Weight412.96 g/mol
Exact Mass412.21
IUPAC NameN-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]cyclopentanecarboxamide;hydrochloride
SMILESCN(CCc1ccccc1)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNC(=O)C1CCCC1.Cl
InChIInChI=1S/C21H32N2O4.ClH/c1-23(12-11-15-7-3-2-4-8-15)19-17(27-18(14-24)20(19)25)13-22-21(26)16-9-5-6-10-16;/h2-4,7-8,16-20,24-25H,5-6,9-14H2,1H3,(H,22,26);1H/t17-,18+,19+,20-;/m1./s1
InChIKeyWPDOZRFWIUYWQT-GCGMKQBYSA-N
XLogP1.38
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.96
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]cyclopentanecarboxamide
CID 74578308
(2S,3S,4S,5R)-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol
CID 162874255
(2S,3S,4R,5R)-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]-5-[(oxan-4-ylamino)methyl]oxolan-3-ol;dihydrochloride
CID 146118881
N-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]benzenesulfonamide
CID 163167916
1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]-3-thiophen-3-ylurea;hydrochloride
CID 146118874
(2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)oxolan-3-ol;dihydrochloride
CID 146118932
(2S,3S,4S,5R)-5-(aminomethyl)-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol
CID 162796954
N-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]-4-methoxybenzenesulfonamide
CID 162796952
1-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 162796949
N-[[(2R,3R,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]furan-2-carboxamide;dihydrochloride
CID 146118610
1-[[3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-phenylurea
CID 74577853
(2S,3S,4S,5R)-4-[benzyl(methyl)amino]-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol;dihydrochloride
CID 146118934

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]cyclopentanecarboxamide;hydrochloride?
The IUPAC name of N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]cyclopentanecarboxamide;hydrochloride (CID 146118861) is N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]cyclopentanecarboxamide;hydrochloride.
What is the SMILES notation for N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]cyclopentanecarboxamide;hydrochloride?
The canonical SMILES for N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]cyclopentanecarboxamide;hydrochloride is CN(CCc1ccccc1)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNC(=O)C1CCCC1.Cl.
What is the InChIKey of N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]cyclopentanecarboxamide;hydrochloride?
The InChIKey is WPDOZRFWIUYWQT-GCGMKQBYSA-N. The full InChI is InChI=1S/C21H32N2O4.ClH/c1-23(12-11-15-7-3-2-4-8-15)19-17(27-18(14-24)20(19)25)13-22-21(26)16-9-5-6-10-16;/h2-4,7-8,16-20,24-25H,5-6,9-14H2,1H3,(H,22,26);1H/t17-,18+,19+,20-;/m1./s1.
What are the key properties of N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]cyclopentanecarboxamide;hydrochloride?
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]cyclopentanecarboxamide;hydrochloride has a molecular weight of 412.96 g/mol, XLogP of 1.38, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]cyclopentanecarboxamide;hydrochloride is sourced from PubChem (CID 146118861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).