[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate

C21H25Cl2N3O4 — CID 3340585

IUPAC[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate
SMILESCC(OC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C21H25Cl2N3O4/c1-11(19(28)26-18-16(23)5-15(22)9-24-18)30-17(27)10-25-20(29)21-6-12-2-13(7-21)4-14(3-12)8-21/h5,9,11-14H,2-4,6-8,10H2,1H3,(H,25,29)(H,24,26,28)
InChIKeyGYMQEEITYXFRKJ-UHFFFAOYSA-N
MW454.35 g/mol
LogP3.59
Rot. Bonds6

About [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate

[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate (PubChem CID 3340585) has the molecular formula C21H25Cl2N3O4 and a molecular weight of 454.35 g/mol. Its IUPAC name is [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate.

Molecular Properties

Compound Name[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate
PubChem CID3340585
Molecular FormulaC21H25Cl2N3O4
Molecular Weight454.35 g/mol
Exact Mass453.12
IUPAC Name[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate
SMILESCC(OC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C21H25Cl2N3O4/c1-11(19(28)26-18-16(23)5-15(22)9-24-18)30-17(27)10-25-20(29)21-6-12-2-13(7-21)4-14(3-12)8-21/h5,9,11-14H,2-4,6-8,10H2,1H3,(H,25,29)(H,24,26,28)
InChIKeyGYMQEEITYXFRKJ-UHFFFAOYSA-N
XLogP3.59
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.35
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate?
The IUPAC name of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate (CID 3340585) is [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate.
What is the SMILES notation for [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate?
The canonical SMILES for [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate is CC(OC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ncc(Cl)cc1Cl.
What is the InChIKey of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate?
The InChIKey is GYMQEEITYXFRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N3O4/c1-11(19(28)26-18-16(23)5-15(22)9-24-18)30-17(27)10-25-20(29)21-6-12-2-13(7-21)4-14(3-12)8-21/h5,9,11-14H,2-4,6-8,10H2,1H3,(H,25,29)(H,24,26,28).
What are the key properties of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate?
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate has a molecular weight of 454.35 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate is sourced from PubChem (CID 3340585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).