[1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-(adamantane-1-carbonylamino)propanoate

C24H29N3O4 — CID 42915934

IUPAC[1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-(adamantane-1-carbonylamino)propanoate
SMILESCC(OC(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C24H29N3O4/c1-15(22(29)27-20-5-3-2-4-19(20)14-25)31-21(28)6-7-26-23(30)24-11-16-8-17(12-24)10-18(9-16)13-24/h2-5,15-18H,6-13H2,1H3,(H,26,30)(H,27,29)
InChIKeyLZHHHBKPZPGGHJ-UHFFFAOYSA-N
MW423.51 g/mol
LogP3.15
Rot. Bonds7

About [1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-(adamantane-1-carbonylamino)propanoate

[1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-(adamantane-1-carbonylamino)propanoate (PubChem CID 42915934) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is [1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-(adamantane-1-carbonylamino)propanoate.

Molecular Properties

Compound Name[1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-(adamantane-1-carbonylamino)propanoate
PubChem CID42915934
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name[1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-(adamantane-1-carbonylamino)propanoate
SMILESCC(OC(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C24H29N3O4/c1-15(22(29)27-20-5-3-2-4-19(20)14-25)31-21(28)6-7-26-23(30)24-11-16-8-17(12-24)10-18(9-16)13-24/h2-5,15-18H,6-13H2,1H3,(H,26,30)(H,27,29)
InChIKeyLZHHHBKPZPGGHJ-UHFFFAOYSA-N
XLogP3.15
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-(adamantane-1-carbonylamino)propanoate?
The IUPAC name of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-(adamantane-1-carbonylamino)propanoate (CID 42915934) is [1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-(adamantane-1-carbonylamino)propanoate.
What is the SMILES notation for [1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-(adamantane-1-carbonylamino)propanoate?
The canonical SMILES for [1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-(adamantane-1-carbonylamino)propanoate is CC(OC(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccccc1C#N.
What is the InChIKey of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-(adamantane-1-carbonylamino)propanoate?
The InChIKey is LZHHHBKPZPGGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-15(22(29)27-20-5-3-2-4-19(20)14-25)31-21(28)6-7-26-23(30)24-11-16-8-17(12-24)10-18(9-16)13-24/h2-5,15-18H,6-13H2,1H3,(H,26,30)(H,27,29).
What are the key properties of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-(adamantane-1-carbonylamino)propanoate?
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-(adamantane-1-carbonylamino)propanoate has a molecular weight of 423.51 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-(adamantane-1-carbonylamino)propanoate is sourced from PubChem (CID 42915934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).