[(2S)-5-amino-5-oxopentan-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

C18H30N6O3 — CID 177068844

IUPAC[(2S)-5-amino-5-oxopentan-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)CCC(N)=O)C[C@H]2C[C@@H](CCc3nn[nH]n3)CC[C@H]2CN1
InChIInChI=1S/C18H30N6O3/c1-11(2-6-16(19)25)27-18(26)15-9-14-8-12(3-5-13(14)10-20-15)4-7-17-21-23-24-22-17/h11-15,20H,2-10H2,1H3,(H2,19,25)(H,21,22,23,24)/t11-,12+,13-,14+,15-/m0/s1/i15D
InChIKeyRYBOZETUVNNYKT-BCWSUXLNSA-N
MW379.48 g/mol
LogP0.72
Rot. Bonds8

About [(2S)-5-amino-5-oxopentan-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

[(2S)-5-amino-5-oxopentan-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 177068844) has the molecular formula C18H30N6O3 and a molecular weight of 379.48 g/mol. Its IUPAC name is [(2S)-5-amino-5-oxopentan-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[(2S)-5-amino-5-oxopentan-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 CID177068844
Molecular FormulaC18H30N6O3
Molecular Weight379.48 g/mol
Exact Mass379.24
IUPAC Name[(2S)-5-amino-5-oxopentan-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)CCC(N)=O)C[C@H]2C[C@@H](CCc3nn[nH]n3)CC[C@H]2CN1
InChIInChI=1S/C18H30N6O3/c1-11(2-6-16(19)25)27-18(26)15-9-14-8-12(3-5-13(14)10-20-15)4-7-17-21-23-24-22-17/h11-15,20H,2-10H2,1H3,(H2,19,25)(H,21,22,23,24)/t11-,12+,13-,14+,15-/m0/s1/i15D
InChIKeyRYBOZETUVNNYKT-BCWSUXLNSA-N
XLogP0.72
TPSA135.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(2S)-5-amino-5-oxopentan-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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Related Compounds

Tezampanel
CID 127894
(3S,4aR,6S,8aR)-6-(2H-tetrazol-5-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 9837860
(3S,4aR,6S,8aR)-6-(2H-tetrazol-5-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 10084218
Decahydro-6-(2H-tetrazol-5-ylmethyl)-3-isoquinolinecarboxylic acid
CID 14877981
(6S)-6-(2H-tetrazol-5-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 118718096
6-(2-(1H-Tetrazol-5-yl)ethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 9925665
(3S,4aR,6S,8aR)-6-[1-(2H-tetrazol-5-yl)propan-2-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 10565666
6-(2H-tetrazol-5-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxylic acid
CID 19865460
(3S,4aR,6S,8aR)-6-[2-(2H-tetrazol-5-yl)propyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 10613670
LY 215490
CID 9817134
(3S,4aR,6S,8aR)-6-[4-(2H-tetrazol-5-yl)butyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 10518822
(3S,4aR,6R,8aR)-6-(2H-tetrazol-5-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 10538709

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-amino-5-oxopentan-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 [(2S)-5-amino-5-oxopentan-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 177068844) is [(2S)-5-amino-5-oxopentan-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 [(2S)-5-amino-5-oxopentan-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 [(2S)-5-amino-5-oxopentan-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)CCC(N)=O)C[C@H]2C[C@@H](CCc3nn[nH]n3)CC[C@H]2CN1.
What is the InChIKey of [(2S)-5-amino-5-oxopentan-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 RYBOZETUVNNYKT-BCWSUXLNSA-N. The full InChI is InChI=1S/C18H30N6O3/c1-11(2-6-16(19)25)27-18(26)15-9-14-8-12(3-5-13(14)10-20-15)4-7-17-21-23-24-22-17/h11-15,20H,2-10H2,1H3,(H2,19,25)(H,21,22,23,24)/t11-,12+,13-,14+,15-/m0/s1/i15D.
What are the key properties of [(2S)-5-amino-5-oxopentan-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?
[(2S)-5-amino-5-oxopentan-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 379.48 g/mol, XLogP of 0.72, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-amino-5-oxopentan-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 177068844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).