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

C21H25Cl2N3O4 — CID 41152286

IUPAC[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate
SMILESC[C@H](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)/t11-,12?,13?,14?,21?/m0/s1
InChIKeyGYMQEEITYXFRKJ-OWFXSXJRSA-N
MW454.35 g/mol
LogP3.59
Rot. Bonds6

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

[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate (PubChem CID 41152286) has the molecular formula C21H25Cl2N3O4 and a molecular weight of 454.35 g/mol. Its IUPAC name is [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate.

Molecular Properties

Compound Name[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate
PubChem CID41152286
Molecular FormulaC21H25Cl2N3O4
Molecular Weight454.35 g/mol
Exact Mass453.12
IUPAC Name[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate
SMILESC[C@H](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)/t11-,12?,13?,14?,21?/m0/s1
InChIKeyGYMQEEITYXFRKJ-OWFXSXJRSA-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

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

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Launch Full Analysis

Related Compounds

[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (5S,7S)-3-bromoadamantane-1-carboxylate
CID 98433231
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-cyclohexylacetate
CID 4257149
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] adamantane-2-carboxylate
CID 8519254
[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736086
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736084
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate
CID 7190763
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate
CID 25340145
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate
CID 7190702
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate
CID 7190700
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773229
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
CID 7265912
[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate
CID 7968846

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate?
The IUPAC name of [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate (CID 41152286) is [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate.
What is the SMILES notation for [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate?
The canonical SMILES for [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate is C[C@H](OC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ncc(Cl)cc1Cl.
What is the InChIKey of [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate?
The InChIKey is GYMQEEITYXFRKJ-OWFXSXJRSA-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)/t11-,12?,13?,14?,21?/m0/s1.
What are the key properties of [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate?
[(2S)-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 [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate is sourced from PubChem (CID 41152286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).