2-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxybutanamide

C20H27N7O8 — CID 134260292

IUPAC2-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxybutanamide
SMILESCC(O)C(NC(=O)N[C@@H](CC(N)=O)c1nc([C@@H](N)CO)no1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H27N7O8/c1-9(29)16(18(31)23-10-2-3-13-14(6-10)34-5-4-33-13)25-20(32)24-12(7-15(22)30)19-26-17(27-35-19)11(21)8-28/h2-3,6,9,11-12,16,28-29H,4-5,7-8,21H2,1H3,(H2,22,30)(H,23,31)(H2,24,25,32)/t9?,11-,12-,16?/m0/s1
InChIKeyILIPERFIMDOVDL-PQLZAPQISA-N
MW493.48 g/mol
LogP-1.56
Rot. Bonds10

About 2-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxybutanamide

2-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxybutanamide (PubChem CID 134260292) has the molecular formula C20H27N7O8 and a molecular weight of 493.48 g/mol. Its IUPAC name is 2-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxybutanamide.

Molecular Properties

Compound Name2-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxybutanamide
PubChem CID134260292
Molecular FormulaC20H27N7O8
Molecular Weight493.48 g/mol
Exact Mass493.19
IUPAC Name2-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxybutanamide
SMILESCC(O)C(NC(=O)N[C@@H](CC(N)=O)c1nc([C@@H](N)CO)no1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H27N7O8/c1-9(29)16(18(31)23-10-2-3-13-14(6-10)34-5-4-33-13)25-20(32)24-12(7-15(22)30)19-26-17(27-35-19)11(21)8-28/h2-3,6,9,11-12,16,28-29H,4-5,7-8,21H2,1H3,(H2,22,30)(H,23,31)(H2,24,25,32)/t9?,11-,12-,16?/m0/s1
InChIKeyILIPERFIMDOVDL-PQLZAPQISA-N
XLogP-1.56
TPSA237.18 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500493.48
LogP ≤ 5-1.56
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze 2-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxybutanamide with MolForge

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Related Compounds

(2S)-2-[[3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxypropanoic acid
CID 146393861
(2S)-2-[[(1S)-3-amino-1-[3-[(1S)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 122541644
(3S)-3-[3-[(1S)-1-amino-4-(diaminomethylideneamino)butyl]-1,2,4-oxadiazol-5-yl]-3-[[(3S)-2-hydroxy-4-oxopentan-3-yl]carbamoylamino]propanoic acid
CID 147707973
(2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide;hydrochloride
CID 119261511
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutanediamide
CID 82122330
4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-3-methylbutanoic acid
CID 81066358
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopropanamide
CID 82127722
1-[(1S)-1-(4-aminopyrimidin-2-yl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 164640190
(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 8010429
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119669230
(2S,3S)-N-(1,3-benzodioxol-5-yl)-2-(carbamoylamino)-3-methylpentanamide
CID 2373139
N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 9138195

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxybutanamide?
The IUPAC name of 2-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxybutanamide (CID 134260292) is 2-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxybutanamide.
What is the SMILES notation for 2-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxybutanamide?
The canonical SMILES for 2-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxybutanamide is CC(O)C(NC(=O)N[C@@H](CC(N)=O)c1nc([C@@H](N)CO)no1)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxybutanamide?
The InChIKey is ILIPERFIMDOVDL-PQLZAPQISA-N. The full InChI is InChI=1S/C20H27N7O8/c1-9(29)16(18(31)23-10-2-3-13-14(6-10)34-5-4-33-13)25-20(32)24-12(7-15(22)30)19-26-17(27-35-19)11(21)8-28/h2-3,6,9,11-12,16,28-29H,4-5,7-8,21H2,1H3,(H2,22,30)(H,23,31)(H2,24,25,32)/t9?,11-,12-,16?/m0/s1.
What are the key properties of 2-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxybutanamide?
2-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxybutanamide has a molecular weight of 493.48 g/mol, XLogP of -1.56, 10 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxybutanamide is sourced from PubChem (CID 134260292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).