5-[3-[2-[(2R,3R)-2-amino-3-hydroxybutanoyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;(2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C35H46N6O9 — CID 67286003

IUPAC5-[3-[2-[(2R,3R)-2-amino-3-hydroxybutanoyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;(2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESC[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)C(=O)O.Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)ccc2c1CCN(C(=O)[C@H](N)[C@@H](C)O)C2
InChIInChI=1S/C26H29N5O4.C9H17NO5/c1-14(2)34-22-8-6-17(11-19(22)12-27)25-29-24(30-35-25)21-7-5-18-13-31(10-9-20(18)15(21)3)26(33)23(28)16(4)32;1-5(11)6(7(12)13)10-8(14)15-9(2,3)4/h5-8,11,14,16,23,32H,9-10,13,28H2,1-4H3;5-6,11H,1-4H3,(H,10,14)(H,12,13)/t16-,23-;5-,6-/m11/s1
InChIKeyREHNKDNEAWMGKN-RLTQKWLHSA-N
MW694.79 g/mol
LogP3.31
Rot. Bonds9

About 5-[3-[2-[(2R,3R)-2-amino-3-hydroxybutanoyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;(2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

5-[3-[2-[(2R,3R)-2-amino-3-hydroxybutanoyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;(2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 67286003) has the molecular formula C35H46N6O9 and a molecular weight of 694.79 g/mol. Its IUPAC name is 5-[3-[2-[(2R,3R)-2-amino-3-hydroxybutanoyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;(2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name5-[3-[2-[(2R,3R)-2-amino-3-hydroxybutanoyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;(2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID67286003
Molecular FormulaC35H46N6O9
Molecular Weight694.79 g/mol
Exact Mass694.33
IUPAC Name5-[3-[2-[(2R,3R)-2-amino-3-hydroxybutanoyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;(2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESC[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)C(=O)O.Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)ccc2c1CCN(C(=O)[C@H](N)[C@@H](C)O)C2
InChIInChI=1S/C26H29N5O4.C9H17NO5/c1-14(2)34-22-8-6-17(11-19(22)12-27)25-29-24(30-35-25)21-7-5-18-13-31(10-9-20(18)15(21)3)26(33)23(28)16(4)32;1-5(11)6(7(12)13)10-8(14)15-9(2,3)4/h5-8,11,14,16,23,32H,9-10,13,28H2,1-4H3;5-6,11H,1-4H3,(H,10,14)(H,12,13)/t16-,23-;5-,6-/m11/s1
InChIKeyREHNKDNEAWMGKN-RLTQKWLHSA-N
XLogP3.31
TPSA234.36 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.79
LogP ≤ 53.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 5-[3-[2-[(2R,3R)-2-amino-3-hydroxybutanoyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;(2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-[(2R,3R)-2-amino-3-hydroxybutanoyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;(2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of 5-[3-[2-[(2R,3R)-2-amino-3-hydroxybutanoyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;(2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 67286003) is 5-[3-[2-[(2R,3R)-2-amino-3-hydroxybutanoyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;(2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for 5-[3-[2-[(2R,3R)-2-amino-3-hydroxybutanoyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;(2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for 5-[3-[2-[(2R,3R)-2-amino-3-hydroxybutanoyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;(2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is C[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)C(=O)O.Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)ccc2c1CCN(C(=O)[C@H](N)[C@@H](C)O)C2.
What is the InChIKey of 5-[3-[2-[(2R,3R)-2-amino-3-hydroxybutanoyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;(2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is REHNKDNEAWMGKN-RLTQKWLHSA-N. The full InChI is InChI=1S/C26H29N5O4.C9H17NO5/c1-14(2)34-22-8-6-17(11-19(22)12-27)25-29-24(30-35-25)21-7-5-18-13-31(10-9-20(18)15(21)3)26(33)23(28)16(4)32;1-5(11)6(7(12)13)10-8(14)15-9(2,3)4/h5-8,11,14,16,23,32H,9-10,13,28H2,1-4H3;5-6,11H,1-4H3,(H,10,14)(H,12,13)/t16-,23-;5-,6-/m11/s1.
What are the key properties of 5-[3-[2-[(2R,3R)-2-amino-3-hydroxybutanoyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;(2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
5-[3-[2-[(2R,3R)-2-amino-3-hydroxybutanoyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;(2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 694.79 g/mol, XLogP of 3.31, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-[(2R,3R)-2-amino-3-hydroxybutanoyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;(2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 67286003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).