[(2R)-4-[[(2R)-1-ethoxy-1-oxopropan-2-yl]-methylamino]-4-oxobutan-2-yl] (3S,4aR,6R,8aR)-3-deuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate

C23H38N6O5 — CID 177068866

IUPAC[(2R)-4-[[(2R)-1-ethoxy-1-oxopropan-2-yl]-methylamino]-4-oxobutan-2-yl] (3S,4aR,6R,8aR)-3-deuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
SMILES[2H][C@@]1(C(=O)O[C@H](C)CC(=O)N(C)[C@H](C)C(=O)OCC)C[C@H]2C[C@@H](CCc3nn[nH]n3)CC[C@H]2CN1
InChIInChI=1S/C23H38N6O5/c1-5-33-22(31)15(3)29(4)21(30)10-14(2)34-23(32)19-12-18-11-16(6-8-17(18)13-24-19)7-9-20-25-27-28-26-20/h14-19,24H,5-13H2,1-4H3,(H,25,26,27,28)/t14-,15-,16-,17+,18-,19+/m1/s1/i19D
InChIKeyBYQDONQHBGQIMX-ILZOLOGZSA-N
MW479.60 g/mol
LogP1.26
Rot. Bonds10

About [(2R)-4-[[(2R)-1-ethoxy-1-oxopropan-2-yl]-methylamino]-4-oxobutan-2-yl] (3S,4aR,6R,8aR)-3-deuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate

[(2R)-4-[[(2R)-1-ethoxy-1-oxopropan-2-yl]-methylamino]-4-oxobutan-2-yl] (3S,4aR,6R,8aR)-3-deuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate (PubChem CID 177068866) has the molecular formula C23H38N6O5 and a molecular weight of 479.60 g/mol. Its IUPAC name is [(2R)-4-[[(2R)-1-ethoxy-1-oxopropan-2-yl]-methylamino]-4-oxobutan-2-yl] (3S,4aR,6R,8aR)-3-deuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Name[(2R)-4-[[(2R)-1-ethoxy-1-oxopropan-2-yl]-methylamino]-4-oxobutan-2-yl] (3S,4aR,6R,8aR)-3-deuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
PubChem CID177068866
Molecular FormulaC23H38N6O5
Molecular Weight479.60 g/mol
Exact Mass479.30
IUPAC Name[(2R)-4-[[(2R)-1-ethoxy-1-oxopropan-2-yl]-methylamino]-4-oxobutan-2-yl] (3S,4aR,6R,8aR)-3-deuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
SMILES[2H][C@@]1(C(=O)O[C@H](C)CC(=O)N(C)[C@H](C)C(=O)OCC)C[C@H]2C[C@@H](CCc3nn[nH]n3)CC[C@H]2CN1
InChIInChI=1S/C23H38N6O5/c1-5-33-22(31)15(3)29(4)21(30)10-14(2)34-23(32)19-12-18-11-16(6-8-17(18)13-24-19)7-9-20-25-27-28-26-20/h14-19,24H,5-13H2,1-4H3,(H,25,26,27,28)/t14-,15-,16-,17+,18-,19+/m1/s1/i19D
InChIKeyBYQDONQHBGQIMX-ILZOLOGZSA-N
XLogP1.26
TPSA139.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(2R)-4-[[(2R)-1-ethoxy-1-oxopropan-2-yl]-methylamino]-4-oxobutan-2-yl] (3S,4aR,6R,8aR)-3-deuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[[(2R)-1-ethoxy-1-oxopropan-2-yl]-methylamino]-4-oxobutan-2-yl] (3S,4aR,6R,8aR)-3-deuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of [(2R)-4-[[(2R)-1-ethoxy-1-oxopropan-2-yl]-methylamino]-4-oxobutan-2-yl] (3S,4aR,6R,8aR)-3-deuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate (CID 177068866) is [(2R)-4-[[(2R)-1-ethoxy-1-oxopropan-2-yl]-methylamino]-4-oxobutan-2-yl] (3S,4aR,6R,8aR)-3-deuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for [(2R)-4-[[(2R)-1-ethoxy-1-oxopropan-2-yl]-methylamino]-4-oxobutan-2-yl] (3S,4aR,6R,8aR)-3-deuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for [(2R)-4-[[(2R)-1-ethoxy-1-oxopropan-2-yl]-methylamino]-4-oxobutan-2-yl] (3S,4aR,6R,8aR)-3-deuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate is [2H][C@@]1(C(=O)O[C@H](C)CC(=O)N(C)[C@H](C)C(=O)OCC)C[C@H]2C[C@@H](CCc3nn[nH]n3)CC[C@H]2CN1.
What is the InChIKey of [(2R)-4-[[(2R)-1-ethoxy-1-oxopropan-2-yl]-methylamino]-4-oxobutan-2-yl] (3S,4aR,6R,8aR)-3-deuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate?
The InChIKey is BYQDONQHBGQIMX-ILZOLOGZSA-N. The full InChI is InChI=1S/C23H38N6O5/c1-5-33-22(31)15(3)29(4)21(30)10-14(2)34-23(32)19-12-18-11-16(6-8-17(18)13-24-19)7-9-20-25-27-28-26-20/h14-19,24H,5-13H2,1-4H3,(H,25,26,27,28)/t14-,15-,16-,17+,18-,19+/m1/s1/i19D.
What are the key properties of [(2R)-4-[[(2R)-1-ethoxy-1-oxopropan-2-yl]-methylamino]-4-oxobutan-2-yl] (3S,4aR,6R,8aR)-3-deuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate?
[(2R)-4-[[(2R)-1-ethoxy-1-oxopropan-2-yl]-methylamino]-4-oxobutan-2-yl] (3S,4aR,6R,8aR)-3-deuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate has a molecular weight of 479.60 g/mol, XLogP of 1.26, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[[(2R)-1-ethoxy-1-oxopropan-2-yl]-methylamino]-4-oxobutan-2-yl] (3S,4aR,6R,8aR)-3-deuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 177068866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).