N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]propanamide

C27H41N3O11 — CID 68538969

IUPACN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]propanamide
SMILESCc1cc(OCCC(=O)NC(CO)(CO)CO)ccc1Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n[nH]c1C(C)C
InChIInChI=1S/C27H41N3O11/c1-14(2)21-18(25(30-29-21)41-26-24(38)23(37)22(36)19(10-31)40-26)9-16-4-5-17(8-15(16)3)39-7-6-20(35)28-27(11-32,12-33)13-34/h4-5,8,14,19,22-24,26,31-34,36-38H,6-7,9-13H2,1-3H3,(H,28,35)(H,29,30)/t19-,22-,23+,24-,26+/m1/s1
InChIKeyWNSAILYDLAWASR-MNDUUMEHSA-N
MW583.64 g/mol
LogP-1.79
Rot. Bonds14

About N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]propanamide

N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]propanamide (PubChem CID 68538969) has the molecular formula C27H41N3O11 and a molecular weight of 583.64 g/mol. Its IUPAC name is N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]propanamide.

Molecular Properties

Compound NameN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]propanamide
PubChem CID68538969
Molecular FormulaC27H41N3O11
Molecular Weight583.64 g/mol
Exact Mass583.27
IUPAC NameN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]propanamide
SMILESCc1cc(OCCC(=O)NC(CO)(CO)CO)ccc1Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n[nH]c1C(C)C
InChIInChI=1S/C27H41N3O11/c1-14(2)21-18(25(30-29-21)41-26-24(38)23(37)22(36)19(10-31)40-26)9-16-4-5-17(8-15(16)3)39-7-6-20(35)28-27(11-32,12-33)13-34/h4-5,8,14,19,22-24,26,31-34,36-38H,6-7,9-13H2,1-3H3,(H,28,35)(H,29,30)/t19-,22-,23+,24-,26+/m1/s1
InChIKeyWNSAILYDLAWASR-MNDUUMEHSA-N
XLogP-1.79
TPSA227.08 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500583.64
LogP ≤ 5-1.79
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Analyze N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]propanamide with MolForge

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Related Compounds

(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[4-[[4-[3-(3-hydroxypropylamino)propoxy]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol
CID 151326799
(2S,3R,4S,5R,6R)-2-[[4-[[4-[3-(1,3-dihydroxypropan-2-ylamino)propoxy]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10098777
N-(1,3-dihydroxypropan-2-yl)-3-[3-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]propylamino]propanamide
CID 68947882
2-methyl-2-[2-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]ethylcarbamoylamino]propanamide
CID 68943170
N-(2-amino-2-oxoethyl)-3-[3-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]propylamino]propanamide
CID 68944108
1-(4-benzylpiperazin-1-yl)-3-[3-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]propylamino]propan-1-one
CID 68944100
benzyl N-[(5S)-6-amino-5-[[3-methyl-3-[3-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]propylamino]butanoyl]amino]-6-oxohexyl]carbamate
CID 68945867
benzyl N-[2-[3-methyl-4-[[5-propan-2-yl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]ethyl]carbamate
CID 151073231
(2S)-3-methyl-2-[2-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]ethylcarbamoylamino]butanamide
CID 11757891
N-(1,3-dihydroxypropan-2-yl)-2-methyl-2-[4-[4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]butanoylamino]propanamide
CID 68538857
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[5-propan-2-yl-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-yl]oxy]oxane-3,4,5-triol
CID 71451518
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-4-methyl-6-[[4-[(2-methylphenyl)methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxane-3,5-diol
CID 163562835

Frequently Asked Questions

What is the IUPAC name of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]propanamide?
The IUPAC name of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]propanamide (CID 68538969) is N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]propanamide.
What is the SMILES notation for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]propanamide?
The canonical SMILES for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]propanamide is Cc1cc(OCCC(=O)NC(CO)(CO)CO)ccc1Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n[nH]c1C(C)C.
What is the InChIKey of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]propanamide?
The InChIKey is WNSAILYDLAWASR-MNDUUMEHSA-N. The full InChI is InChI=1S/C27H41N3O11/c1-14(2)21-18(25(30-29-21)41-26-24(38)23(37)22(36)19(10-31)40-26)9-16-4-5-17(8-15(16)3)39-7-6-20(35)28-27(11-32,12-33)13-34/h4-5,8,14,19,22-24,26,31-34,36-38H,6-7,9-13H2,1-3H3,(H,28,35)(H,29,30)/t19-,22-,23+,24-,26+/m1/s1.
What are the key properties of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]propanamide?
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]propanamide has a molecular weight of 583.64 g/mol, XLogP of -1.79, 14 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]propanamide is sourced from PubChem (CID 68538969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).