3-[[(2R,3R,4S,6R)-3-hydroxy-2-(iodomethyl)-6-methyloxan-4-yl]-methylamino]-N-[3-[4-(1-hydroxy-6-methylpyridin-1-ium-3-yl)phenoxy]propyl]propanamide

C26H37IN3O5+ — CID 145467012

IUPAC3-[[(2R,3R,4S,6R)-3-hydroxy-2-(iodomethyl)-6-methyloxan-4-yl]-methylamino]-N-[3-[4-(1-hydroxy-6-methylpyridin-1-ium-3-yl)phenoxy]propyl]propanamide
SMILESCc1ccc(-c2ccc(OCCCNC(=O)CCN(C)[C@H]3C[C@@H](C)O[C@@H](CI)[C@@H]3O)cc2)c[n+]1O
InChIInChI=1S/C26H36IN3O5/c1-18-5-6-21(17-30(18)33)20-7-9-22(10-8-20)34-14-4-12-28-25(31)11-13-29(3)23-15-19(2)35-24(16-27)26(23)32/h5-10,17,19,23-24,26,32H,4,11-16H2,1-3H3,(H-,28,31,33)/p+1/t19-,23+,24+,26-/m1/s1
InChIKeySAHGSIAMFPYSBW-POWYGARRSA-O
MW598.50 g/mol
LogP2.74
Rot. Bonds11

About 3-[[(2R,3R,4S,6R)-3-hydroxy-2-(iodomethyl)-6-methyloxan-4-yl]-methylamino]-N-[3-[4-(1-hydroxy-6-methylpyridin-1-ium-3-yl)phenoxy]propyl]propanamide

3-[[(2R,3R,4S,6R)-3-hydroxy-2-(iodomethyl)-6-methyloxan-4-yl]-methylamino]-N-[3-[4-(1-hydroxy-6-methylpyridin-1-ium-3-yl)phenoxy]propyl]propanamide (PubChem CID 145467012) has the molecular formula C26H37IN3O5+ and a molecular weight of 598.50 g/mol. Its IUPAC name is 3-[[(2R,3R,4S,6R)-3-hydroxy-2-(iodomethyl)-6-methyloxan-4-yl]-methylamino]-N-[3-[4-(1-hydroxy-6-methylpyridin-1-ium-3-yl)phenoxy]propyl]propanamide.

Molecular Properties

Compound Name3-[[(2R,3R,4S,6R)-3-hydroxy-2-(iodomethyl)-6-methyloxan-4-yl]-methylamino]-N-[3-[4-(1-hydroxy-6-methylpyridin-1-ium-3-yl)phenoxy]propyl]propanamide
PubChem CID145467012
Molecular FormulaC26H37IN3O5+
Molecular Weight598.50 g/mol
Exact Mass598.18
IUPAC Name3-[[(2R,3R,4S,6R)-3-hydroxy-2-(iodomethyl)-6-methyloxan-4-yl]-methylamino]-N-[3-[4-(1-hydroxy-6-methylpyridin-1-ium-3-yl)phenoxy]propyl]propanamide
SMILESCc1ccc(-c2ccc(OCCCNC(=O)CCN(C)[C@H]3C[C@@H](C)O[C@@H](CI)[C@@H]3O)cc2)c[n+]1O
InChIInChI=1S/C26H36IN3O5/c1-18-5-6-21(17-30(18)33)20-7-9-22(10-8-20)34-14-4-12-28-25(31)11-13-29(3)23-15-19(2)35-24(16-27)26(23)32/h5-10,17,19,23-24,26,32H,4,11-16H2,1-3H3,(H-,28,31,33)/p+1/t19-,23+,24+,26-/m1/s1
InChIKeySAHGSIAMFPYSBW-POWYGARRSA-O
XLogP2.74
TPSA95.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.50
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[(2-hydroxy-6-methyloxan-4-yl)-methylamino]-N-[2-(4-pyridin-3-ylphenoxy)ethyl]butanamide
CID 145467108
4-(methylamino)-N-[3-(4-methylphenoxy)propyl]butanamide;hydrochloride
CID 119757236
N-[3-(dimethylamino)propyl]-3-(4-ethylphenoxy)propanamide
CID 108795819
3-[[(2R,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-N-[3-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenoxy]propyl]propanamide
CID 25152702
1-[3-(dimethylamino)propyl]-3-[2-(4-methylphenoxy)ethyl]urea
CID 112970015
N-[2-(4-methylphenoxy)ethyl]pentanamide
CID 19174784
N-(4-hydroxybutyl)-4-(4-methylphenoxy)butanamide
CID 106843542
4-(methylamino)-N-[4-(4-methylphenoxy)butyl]butanamide
CID 119722655
N-[3-[[(2R,3R,4S,6R)-2,3-dihydroxy-6-methyloxan-4-yl]-methylamino]propyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 145467113
N-(3-ethoxypropyl)-3-(4-ethylphenoxy)propanamide
CID 108795737
2-(2,6-dimethylmorpholin-4-yl)-N-[3-(3-methylphenoxy)propyl]acetamide
CID 87012344
N-[(3-hydroxycyclopentyl)methyl]-3-(4-methylphenoxy)propanamide
CID 103280339

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3R,4S,6R)-3-hydroxy-2-(iodomethyl)-6-methyloxan-4-yl]-methylamino]-N-[3-[4-(1-hydroxy-6-methylpyridin-1-ium-3-yl)phenoxy]propyl]propanamide?
The IUPAC name of 3-[[(2R,3R,4S,6R)-3-hydroxy-2-(iodomethyl)-6-methyloxan-4-yl]-methylamino]-N-[3-[4-(1-hydroxy-6-methylpyridin-1-ium-3-yl)phenoxy]propyl]propanamide (CID 145467012) is 3-[[(2R,3R,4S,6R)-3-hydroxy-2-(iodomethyl)-6-methyloxan-4-yl]-methylamino]-N-[3-[4-(1-hydroxy-6-methylpyridin-1-ium-3-yl)phenoxy]propyl]propanamide.
What is the SMILES notation for 3-[[(2R,3R,4S,6R)-3-hydroxy-2-(iodomethyl)-6-methyloxan-4-yl]-methylamino]-N-[3-[4-(1-hydroxy-6-methylpyridin-1-ium-3-yl)phenoxy]propyl]propanamide?
The canonical SMILES for 3-[[(2R,3R,4S,6R)-3-hydroxy-2-(iodomethyl)-6-methyloxan-4-yl]-methylamino]-N-[3-[4-(1-hydroxy-6-methylpyridin-1-ium-3-yl)phenoxy]propyl]propanamide is Cc1ccc(-c2ccc(OCCCNC(=O)CCN(C)[C@H]3C[C@@H](C)O[C@@H](CI)[C@@H]3O)cc2)c[n+]1O.
What is the InChIKey of 3-[[(2R,3R,4S,6R)-3-hydroxy-2-(iodomethyl)-6-methyloxan-4-yl]-methylamino]-N-[3-[4-(1-hydroxy-6-methylpyridin-1-ium-3-yl)phenoxy]propyl]propanamide?
The InChIKey is SAHGSIAMFPYSBW-POWYGARRSA-O. The full InChI is InChI=1S/C26H36IN3O5/c1-18-5-6-21(17-30(18)33)20-7-9-22(10-8-20)34-14-4-12-28-25(31)11-13-29(3)23-15-19(2)35-24(16-27)26(23)32/h5-10,17,19,23-24,26,32H,4,11-16H2,1-3H3,(H-,28,31,33)/p+1/t19-,23+,24+,26-/m1/s1.
What are the key properties of 3-[[(2R,3R,4S,6R)-3-hydroxy-2-(iodomethyl)-6-methyloxan-4-yl]-methylamino]-N-[3-[4-(1-hydroxy-6-methylpyridin-1-ium-3-yl)phenoxy]propyl]propanamide?
3-[[(2R,3R,4S,6R)-3-hydroxy-2-(iodomethyl)-6-methyloxan-4-yl]-methylamino]-N-[3-[4-(1-hydroxy-6-methylpyridin-1-ium-3-yl)phenoxy]propyl]propanamide has a molecular weight of 598.50 g/mol, XLogP of 2.74, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,3R,4S,6R)-3-hydroxy-2-(iodomethyl)-6-methyloxan-4-yl]-methylamino]-N-[3-[4-(1-hydroxy-6-methylpyridin-1-ium-3-yl)phenoxy]propyl]propanamide is sourced from PubChem (CID 145467012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).