4-pyren-1-yl-N-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]butanamide

C28H31NO7 — CID 101118584

IUPAC4-pyren-1-yl-N-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]butanamide
SMILESO=C(CCCc1ccc2ccc3cccc4ccc1c2c34)NCCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C28H31NO7/c30-15-21-25(32)26(33)27(34)28(36-21)35-14-13-29-22(31)6-2-3-16-7-8-19-10-9-17-4-1-5-18-11-12-20(16)24(19)23(17)18/h1,4-5,7-12,21,25-28,30,32-34H,2-3,6,13-15H2,(H,29,31)/t21-,25+,26+,27-,28+/m1/s1
InChIKeyRACDMRQJHITTOD-YHFOJYPYSA-N
MW493.56 g/mol
LogP1.84
Rot. Bonds9

About 4-pyren-1-yl-N-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]butanamide

4-pyren-1-yl-N-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]butanamide (PubChem CID 101118584) has the molecular formula C28H31NO7 and a molecular weight of 493.56 g/mol. Its IUPAC name is 4-pyren-1-yl-N-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]butanamide.

Molecular Properties

Compound Name4-pyren-1-yl-N-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]butanamide
PubChem CID101118584
Molecular FormulaC28H31NO7
Molecular Weight493.56 g/mol
Exact Mass493.21
IUPAC Name4-pyren-1-yl-N-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]butanamide
SMILESO=C(CCCc1ccc2ccc3cccc4ccc1c2c34)NCCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C28H31NO7/c30-15-21-25(32)26(33)27(34)28(36-21)35-14-13-29-22(31)6-2-3-16-7-8-19-10-9-17-4-1-5-18-11-12-20(16)24(19)23(17)18/h1,4-5,7-12,21,25-28,30,32-34H,2-3,6,13-15H2,(H,29,31)/t21-,25+,26+,27-,28+/m1/s1
InChIKeyRACDMRQJHITTOD-YHFOJYPYSA-N
XLogP1.84
TPSA128.48 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 51.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S,5R)-2-(hydroxymethyl)-6-pyren-1-yloxyoxane-3,4,5-triol
CID 123804366
N-[2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]octadecanamide
CID 91160205
16-sulfanyl-N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]hexadecanamide
CID 102511617
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-naphthalen-1-ylethoxy)oxane-3,4,5-triol
CID 100994417
[2-[6-[(2-pyren-1-ylacetyl)amino]hexanoyloxy]-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 102366958
4-pyren-1-yl-N-tetradecylbutanamide
CID 100986528
N-(4-pyren-1-ylbutyl)hexanamide
CID 173264566
N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 101118600
2-[[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]acetamide
CID 142610328
N-[2,2-bis(hydroxymethyl)-3-(4-pyren-1-ylbutanoylamino)propyl]-4-pyren-1-ylbutanamide
CID 71346710
N-(2-aminoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
CID 10664588
3-[3-[3-oxo-3-[2-[2-[2-[(3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propoxy]-N-[2-[2-[2-[(3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]propanamide
CID 167319513

Frequently Asked Questions

What is the IUPAC name of 4-pyren-1-yl-N-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]butanamide?
The IUPAC name of 4-pyren-1-yl-N-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]butanamide (CID 101118584) is 4-pyren-1-yl-N-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]butanamide.
What is the SMILES notation for 4-pyren-1-yl-N-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]butanamide?
The canonical SMILES for 4-pyren-1-yl-N-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]butanamide is O=C(CCCc1ccc2ccc3cccc4ccc1c2c34)NCCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 4-pyren-1-yl-N-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]butanamide?
The InChIKey is RACDMRQJHITTOD-YHFOJYPYSA-N. The full InChI is InChI=1S/C28H31NO7/c30-15-21-25(32)26(33)27(34)28(36-21)35-14-13-29-22(31)6-2-3-16-7-8-19-10-9-17-4-1-5-18-11-12-20(16)24(19)23(17)18/h1,4-5,7-12,21,25-28,30,32-34H,2-3,6,13-15H2,(H,29,31)/t21-,25+,26+,27-,28+/m1/s1.
What are the key properties of 4-pyren-1-yl-N-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]butanamide?
4-pyren-1-yl-N-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]butanamide has a molecular weight of 493.56 g/mol, XLogP of 1.84, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyren-1-yl-N-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]butanamide is sourced from PubChem (CID 101118584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).