3-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonyl]amino]ethyldisulfanyl]propanoic acid

C18H28N4O5S2 — CID 166422330

IUPAC3-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonyl]amino]ethyldisulfanyl]propanoic acid
SMILESCC(C)(C)OC(=O)NC1CCCn2nc(C(=O)NCCSSCCC(=O)O)cc21
InChIInChI=1S/C18H28N4O5S2/c1-18(2,3)27-17(26)20-12-5-4-8-22-14(12)11-13(21-22)16(25)19-7-10-29-28-9-6-15(23)24/h11-12H,4-10H2,1-3H3,(H,19,25)(H,20,26)(H,23,24)
InChIKeyXLHKGTSUTYDUGC-UHFFFAOYSA-N
MW444.58 g/mol
LogP2.83
Rot. Bonds9

About 3-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonyl]amino]ethyldisulfanyl]propanoic acid

3-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonyl]amino]ethyldisulfanyl]propanoic acid (PubChem CID 166422330) has the molecular formula C18H28N4O5S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 3-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonyl]amino]ethyldisulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonyl]amino]ethyldisulfanyl]propanoic acid
PubChem CID166422330
Molecular FormulaC18H28N4O5S2
Molecular Weight444.58 g/mol
Exact Mass444.15
IUPAC Name3-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonyl]amino]ethyldisulfanyl]propanoic acid
SMILESCC(C)(C)OC(=O)NC1CCCn2nc(C(=O)NCCSSCCC(=O)O)cc21
InChIInChI=1S/C18H28N4O5S2/c1-18(2,3)27-17(26)20-12-5-4-8-22-14(12)11-13(21-22)16(25)19-7-10-29-28-9-6-15(23)24/h11-12H,4-10H2,1-3H3,(H,19,25)(H,20,26)(H,23,24)
InChIKeyXLHKGTSUTYDUGC-UHFFFAOYSA-N
XLogP2.83
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze 3-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonyl]amino]ethyldisulfanyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonyl]amino]ethyldisulfanyl]propanoic acid?
The IUPAC name of 3-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonyl]amino]ethyldisulfanyl]propanoic acid (CID 166422330) is 3-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonyl]amino]ethyldisulfanyl]propanoic acid.
What is the SMILES notation for 3-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonyl]amino]ethyldisulfanyl]propanoic acid?
The canonical SMILES for 3-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonyl]amino]ethyldisulfanyl]propanoic acid is CC(C)(C)OC(=O)NC1CCCn2nc(C(=O)NCCSSCCC(=O)O)cc21.
What is the InChIKey of 3-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonyl]amino]ethyldisulfanyl]propanoic acid?
The InChIKey is XLHKGTSUTYDUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O5S2/c1-18(2,3)27-17(26)20-12-5-4-8-22-14(12)11-13(21-22)16(25)19-7-10-29-28-9-6-15(23)24/h11-12H,4-10H2,1-3H3,(H,19,25)(H,20,26)(H,23,24).
What are the key properties of 3-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonyl]amino]ethyldisulfanyl]propanoic acid?
3-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonyl]amino]ethyldisulfanyl]propanoic acid has a molecular weight of 444.58 g/mol, XLogP of 2.83, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonyl]amino]ethyldisulfanyl]propanoic acid is sourced from PubChem (CID 166422330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).