[(2S)-1-amino-1-oxopropan-2-yl] (3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylate

C16H26N6O3 — CID 177068760

IUPAC[(2S)-1-amino-1-oxopropan-2-yl] (3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylate
SMILES[2H]C1([2H])N[C@]([2H])(C(=O)O[C@@H](C)C(N)=O)C[C@H]2C[C@@H](CCc3nn[nH]n3)CC[C@H]21
InChIInChI=1S/C16H26N6O3/c1-9(15(17)23)25-16(24)13-7-12-6-10(2-4-11(12)8-18-13)3-5-14-19-21-22-20-14/h9-13,18H,2-8H2,1H3,(H2,17,23)(H,19,20,21,22)/t9-,10+,11-,12+,13-/m0/s1/i8D2,13D
InChIKeyRWSXVPPPZNDLGT-VMRULVGYSA-N
MW353.44 g/mol
LogP-0.06
Rot. Bonds6

About [(2S)-1-amino-1-oxopropan-2-yl] (3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylate

[(2S)-1-amino-1-oxopropan-2-yl] (3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylate (PubChem CID 177068760) has the molecular formula C16H26N6O3 and a molecular weight of 353.44 g/mol. Its IUPAC name is [(2S)-1-amino-1-oxopropan-2-yl] (3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-amino-1-oxopropan-2-yl] (3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylate
PubChem CID177068760
Molecular FormulaC16H26N6O3
Molecular Weight353.44 g/mol
Exact Mass353.23
IUPAC Name[(2S)-1-amino-1-oxopropan-2-yl] (3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylate
SMILES[2H]C1([2H])N[C@]([2H])(C(=O)O[C@@H](C)C(N)=O)C[C@H]2C[C@@H](CCc3nn[nH]n3)CC[C@H]21
InChIInChI=1S/C16H26N6O3/c1-9(15(17)23)25-16(24)13-7-12-6-10(2-4-11(12)8-18-13)3-5-14-19-21-22-20-14/h9-13,18H,2-8H2,1H3,(H2,17,23)(H,19,20,21,22)/t9-,10+,11-,12+,13-/m0/s1/i8D2,13D
InChIKeyRWSXVPPPZNDLGT-VMRULVGYSA-N
XLogP-0.06
TPSA135.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(2S)-1-amino-1-oxopropan-2-yl] (3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] (3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylate?
The IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] (3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylate (CID 177068760) is [(2S)-1-amino-1-oxopropan-2-yl] (3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylate.
What is the SMILES notation for [(2S)-1-amino-1-oxopropan-2-yl] (3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylate?
The canonical SMILES for [(2S)-1-amino-1-oxopropan-2-yl] (3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylate is [2H]C1([2H])N[C@]([2H])(C(=O)O[C@@H](C)C(N)=O)C[C@H]2C[C@@H](CCc3nn[nH]n3)CC[C@H]21.
What is the InChIKey of [(2S)-1-amino-1-oxopropan-2-yl] (3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylate?
The InChIKey is RWSXVPPPZNDLGT-VMRULVGYSA-N. The full InChI is InChI=1S/C16H26N6O3/c1-9(15(17)23)25-16(24)13-7-12-6-10(2-4-11(12)8-18-13)3-5-14-19-21-22-20-14/h9-13,18H,2-8H2,1H3,(H2,17,23)(H,19,20,21,22)/t9-,10+,11-,12+,13-/m0/s1/i8D2,13D.
What are the key properties of [(2S)-1-amino-1-oxopropan-2-yl] (3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylate?
[(2S)-1-amino-1-oxopropan-2-yl] (3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylate has a molecular weight of 353.44 g/mol, XLogP of -0.06, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-1-oxopropan-2-yl] (3S,4aR,6R,8aR)-1,1,3-trideuterio-6-[2-(2H-tetrazol-5-yl)ethyl]-2,4,4a,5,6,7,8,8a-octahydroisoquinoline-3-carboxylate is sourced from PubChem (CID 177068760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).