2-amino-4-[1-[3-hydroxy-2,2-bis[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propyl]triazol-4-yl]butanamide

C19H37N5O8 — CID 172563594

IUPAC2-amino-4-[1-[3-hydroxy-2,2-bis[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propyl]triazol-4-yl]butanamide
SMILESNC(=O)C(N)CCc1cn(CC(CO)(COCC(CO)CO)COCC(CO)CO)nn1
InChIInChI=1S/C19H37N5O8/c20-17(18(21)30)2-1-16-3-24(23-22-16)10-19(11-29,12-31-8-14(4-25)5-26)13-32-9-15(6-27)7-28/h3,14-15,17,25-29H,1-2,4-13,20H2,(H2,21,30)
InChIKeyIGAXVRJTVQTTMX-UHFFFAOYSA-N
MW463.53 g/mol
LogP-3.76
Rot. Bonds19

About 2-amino-4-[1-[3-hydroxy-2,2-bis[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propyl]triazol-4-yl]butanamide

2-amino-4-[1-[3-hydroxy-2,2-bis[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propyl]triazol-4-yl]butanamide (PubChem CID 172563594) has the molecular formula C19H37N5O8 and a molecular weight of 463.53 g/mol. Its IUPAC name is 2-amino-4-[1-[3-hydroxy-2,2-bis[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propyl]triazol-4-yl]butanamide.

Molecular Properties

Compound Name2-amino-4-[1-[3-hydroxy-2,2-bis[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propyl]triazol-4-yl]butanamide
PubChem CID172563594
Molecular FormulaC19H37N5O8
Molecular Weight463.53 g/mol
Exact Mass463.26
IUPAC Name2-amino-4-[1-[3-hydroxy-2,2-bis[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propyl]triazol-4-yl]butanamide
SMILESNC(=O)C(N)CCc1cn(CC(CO)(COCC(CO)CO)COCC(CO)CO)nn1
InChIInChI=1S/C19H37N5O8/c20-17(18(21)30)2-1-16-3-24(23-22-16)10-19(11-29,12-31-8-14(4-25)5-26)13-32-9-15(6-27)7-28/h3,14-15,17,25-29H,1-2,4-13,20H2,(H2,21,30)
InChIKeyIGAXVRJTVQTTMX-UHFFFAOYSA-N
XLogP-3.76
TPSA219.43 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500463.53
LogP ≤ 5-3.76
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

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Related Compounds

4-[1-[1-hydroxy-3-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propan-2-yl]triazol-4-yl]butanamide
CID 172563464
ethane;5-[1-[3-[3-hydroxy-2-(hydroxymethyl)propoxy]-2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propyl]triazol-4-yl]pentan-2-one
CID 172563615
5-[1-[3-(1,3-dihydroxypropan-2-yloxy)-2,2-bis(1,3-dihydroxypropan-2-yloxymethyl)propyl]triazol-4-yl]pentan-2-one;ethane
CID 172563497
2-[2-(1-octyltriazol-4-yl)ethyl]propane-1,3-diol
CID 175884654
1-[4-[[3-[[1-(2-oxopropyl)triazol-4-yl]methoxy]-2,2-bis[[1-(2-oxopropyl)triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]propan-2-one
CID 164930169
ethyl 2,2-difluoro-3-[4-(2-hydroxyethyl)triazol-1-yl]propanoate
CID 165487903
2-amino-4-pyridin-2-ylbutanamide
CID 64990711
2-acetyloxyethyl 1-[2,2-bis(hydroxymethyl)-3-(4-methyltriazol-1-yl)propyl]triazole-4-carboxylate
CID 164728426
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[9-[4-[[2-(hydroxymethyl)-3-[[1-[9-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]nonyl]triazol-4-yl]methoxy]-2-[[1-[9-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]nonyl]triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]nonyl]piperidine-3,4,5-triol
CID 72734952
3-[1-(3-hydroxy-2-methylpropyl)triazol-4-yl]propanoic acid
CID 107460705
ethane;1-[1-[2-methyl-2-(3-methylbutoxy)propyl]triazol-4-yl]pentan-3-one;2-methylpropan-1-ol
CID 167447993
2-[1-(2-ethylbutyl)triazol-4-yl]ethanol
CID 82929775

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[1-[3-hydroxy-2,2-bis[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propyl]triazol-4-yl]butanamide?
The IUPAC name of 2-amino-4-[1-[3-hydroxy-2,2-bis[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propyl]triazol-4-yl]butanamide (CID 172563594) is 2-amino-4-[1-[3-hydroxy-2,2-bis[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propyl]triazol-4-yl]butanamide.
What is the SMILES notation for 2-amino-4-[1-[3-hydroxy-2,2-bis[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propyl]triazol-4-yl]butanamide?
The canonical SMILES for 2-amino-4-[1-[3-hydroxy-2,2-bis[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propyl]triazol-4-yl]butanamide is NC(=O)C(N)CCc1cn(CC(CO)(COCC(CO)CO)COCC(CO)CO)nn1.
What is the InChIKey of 2-amino-4-[1-[3-hydroxy-2,2-bis[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propyl]triazol-4-yl]butanamide?
The InChIKey is IGAXVRJTVQTTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N5O8/c20-17(18(21)30)2-1-16-3-24(23-22-16)10-19(11-29,12-31-8-14(4-25)5-26)13-32-9-15(6-27)7-28/h3,14-15,17,25-29H,1-2,4-13,20H2,(H2,21,30).
What are the key properties of 2-amino-4-[1-[3-hydroxy-2,2-bis[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propyl]triazol-4-yl]butanamide?
2-amino-4-[1-[3-hydroxy-2,2-bis[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propyl]triazol-4-yl]butanamide has a molecular weight of 463.53 g/mol, XLogP of -3.76, 19 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[1-[3-hydroxy-2,2-bis[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]propyl]triazol-4-yl]butanamide is sourced from PubChem (CID 172563594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).