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

C29H46N4O10 — CID 68947882

IUPACN-(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
SMILESCc1cc(OCCCNCCC(=O)NC(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/C29H46N4O10/c1-16(2)24-21(28(33-32-24)43-29-27(40)26(39)25(38)22(15-36)42-29)12-18-5-6-20(11-17(18)3)41-10-4-8-30-9-7-23(37)31-19(13-34)14-35/h5-6,11,16,19,22,25-27,29-30,34-36,38-40H,4,7-10,12-15H2,1-3H3,(H,31,37)(H,32,33)/t22-,25-,26+,27-,29+/m1/s1
InChIKeyHFWUFKSVSAUVOS-GPXXLQEOSA-N
MW610.71 g/mol
LogP-1.17
Rot. Bonds17

About 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

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 (PubChem CID 68947882) has the molecular formula C29H46N4O10 and a molecular weight of 610.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID68947882
Molecular FormulaC29H46N4O10
Molecular Weight610.71 g/mol
Exact Mass610.32
IUPAC NameN-(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
SMILESCc1cc(OCCCNCCC(=O)NC(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/C29H46N4O10/c1-16(2)24-21(28(33-32-24)43-29-27(40)26(39)25(38)22(15-36)42-29)12-18-5-6-20(11-17(18)3)41-10-4-8-30-9-7-23(37)31-19(13-34)14-35/h5-6,11,16,19,22,25-27,29-30,34-36,38-40H,4,7-10,12-15H2,1-3H3,(H,31,37)(H,32,33)/t22-,25-,26+,27-,29+/m1/s1
InChIKeyHFWUFKSVSAUVOS-GPXXLQEOSA-N
XLogP-1.17
TPSA218.88 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500610.71
LogP ≤ 5-1.17
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
(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
(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
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
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
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
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
(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
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
N-(4-aminobutyl)-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]butanamide
CID 68538720
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-(3-hydroxypropoxy)-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate
CID 68938067

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(OCCCNCCC(=O)NC(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-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?
The InChIKey is HFWUFKSVSAUVOS-GPXXLQEOSA-N. The full InChI is InChI=1S/C29H46N4O10/c1-16(2)24-21(28(33-32-24)43-29-27(40)26(39)25(38)22(15-36)42-29)12-18-5-6-20(11-17(18)3)41-10-4-8-30-9-7-23(37)31-19(13-34)14-35/h5-6,11,16,19,22,25-27,29-30,34-36,38-40H,4,7-10,12-15H2,1-3H3,(H,31,37)(H,32,33)/t22-,25-,26+,27-,29+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 610.71 g/mol, XLogP of -1.17, 17 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68947882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).