1-aminoethylidene-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-(2H-tetrazol-5-ylamino)hexyl]azanium chloride

C14H27ClN8O3 — CID 11079682

About 1-aminoethylidene-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-(2H-tetrazol-5-ylamino)hexyl]azanium chloride

1-aminoethylidene-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-(2H-tetrazol-5-ylamino)hexyl]azanium chloride (PubChem CID 11079682) has the molecular formula C14H27ClN8O3 and a molecular weight of 390.88 g/mol. Its IUPAC name is 1-aminoethylidene-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-(2H-tetrazol-5-ylamino)hexyl]azanium chloride.

Molecular Properties

• Compound Name: 1-aminoethylidene-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-(2H-tetrazol-5-ylamino)hexyl]azanium chloride
• PubChem CID: 11079682
• Molecular Formula: C14H27ClN8O3
• Molecular Weight: 390.88 g/mol
• Exact Mass: 390.19
• IUPAC Name: 1-aminoethylidene-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-(2H-tetrazol-5-ylamino)hexyl]azanium chloride
• SMILES: C/C(N)=[NH+]\CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1nn[nH]n1.[Cl-]
• InChI: InChI=1S/C14H26N8O3.ClH/c1-9(15)16-8-6-5-7-10(17-13(24)25-14(2,3)4)11(23)18-12-19-21-22-20-12;/h10H,5-8H2,1-4H3,(H2,15,16)(H,17,24)(H2,18,19,20,21,22,23);1H/t10-;/m0./s1
• InChIKey: MOLAUVSTEJSFRX-PPHPATTJSA-N
• XLogP: -4.34
• TPSA: 161.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.88
LogP ≤ 5	-4.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-aminoethylidene-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-(2H-tetrazol-5-ylamino)hexyl]azanium chloride?

The IUPAC name of 1-aminoethylidene-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-(2H-tetrazol-5-ylamino)hexyl]azanium chloride (CID 11079682) is 1-aminoethylidene-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-(2H-tetrazol-5-ylamino)hexyl]azanium chloride.

What is the SMILES notation for 1-aminoethylidene-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-(2H-tetrazol-5-ylamino)hexyl]azanium chloride?

The canonical SMILES for 1-aminoethylidene-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-(2H-tetrazol-5-ylamino)hexyl]azanium chloride is C/C(N)=[NH+]\CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1nn[nH]n1.[Cl-].

What is the InChIKey of 1-aminoethylidene-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-(2H-tetrazol-5-ylamino)hexyl]azanium chloride?

The InChIKey is MOLAUVSTEJSFRX-PPHPATTJSA-N. The full InChI is InChI=1S/C14H26N8O3.ClH/c1-9(15)16-8-6-5-7-10(17-13(24)25-14(2,3)4)11(23)18-12-19-21-22-20-12;/h10H,5-8H2,1-4H3,(H2,15,16)(H,17,24)(H2,18,19,20,21,22,23);1H/t10-;/m0./s1.

What are the key properties of 1-aminoethylidene-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-(2H-tetrazol-5-ylamino)hexyl]azanium chloride?

1-aminoethylidene-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-(2H-tetrazol-5-ylamino)hexyl]azanium chloride has a molecular weight of 390.88 g/mol, XLogP of -4.34, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-aminoethylidene-[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-(2H-tetrazol-5-ylamino)hexyl]azanium chloride is sourced from PubChem (CID 11079682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).