(3R,5S)-4-[[2-methyl-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]propanoyl]amino]adamantane-1-carboxamide

C28H33N3O2 — CID 11590358

IUPAC(3R,5S)-4-[[2-methyl-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]propanoyl]amino]adamantane-1-carboxamide
SMILESCC(C)(C(=O)NC1[C@@H]2CC3C[C@H]1CC(C(N)=O)(C3)C2)c1ccc(/C=C/c2ccncc2)cc1
InChIInChI=1S/C28H33N3O2/c1-27(2,23-7-5-18(6-8-23)3-4-19-9-11-30-12-10-19)26(33)31-24-21-13-20-14-22(24)17-28(15-20,16-21)25(29)32/h3-12,20-22,24H,13-17H2,1-2H3,(H2,29,32)(H,31,33)/b4-3+/t20?,21-,22+,24?,28?
InChIKeyCTZACJSHQMPDEE-SBWBQCTGSA-N
MW443.59 g/mol
LogP4.33
Rot. Bonds6

About (3R,5S)-4-[[2-methyl-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]propanoyl]amino]adamantane-1-carboxamide

(3R,5S)-4-[[2-methyl-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]propanoyl]amino]adamantane-1-carboxamide (PubChem CID 11590358) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is (3R,5S)-4-[[2-methyl-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]propanoyl]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name(3R,5S)-4-[[2-methyl-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]propanoyl]amino]adamantane-1-carboxamide
PubChem CID11590358
Molecular FormulaC28H33N3O2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC Name(3R,5S)-4-[[2-methyl-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]propanoyl]amino]adamantane-1-carboxamide
SMILESCC(C)(C(=O)NC1[C@@H]2CC3C[C@H]1CC(C(N)=O)(C3)C2)c1ccc(/C=C/c2ccncc2)cc1
InChIInChI=1S/C28H33N3O2/c1-27(2,23-7-5-18(6-8-23)3-4-19-9-11-30-12-10-19)26(33)31-24-21-13-20-14-22(24)17-28(15-20,16-21)25(29)32/h3-12,20-22,24H,13-17H2,1-2H3,(H2,29,32)(H,31,33)/b4-3+/t20?,21-,22+,24?,28?
InChIKeyCTZACJSHQMPDEE-SBWBQCTGSA-N
XLogP4.33
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R,5S)-4-[[2-methyl-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]propanoyl]amino]adamantane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-4-[[2-methyl-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]propanoyl]amino]adamantane-1-carboxamide?
The IUPAC name of (3R,5S)-4-[[2-methyl-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]propanoyl]amino]adamantane-1-carboxamide (CID 11590358) is (3R,5S)-4-[[2-methyl-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]propanoyl]amino]adamantane-1-carboxamide.
What is the SMILES notation for (3R,5S)-4-[[2-methyl-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]propanoyl]amino]adamantane-1-carboxamide?
The canonical SMILES for (3R,5S)-4-[[2-methyl-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]propanoyl]amino]adamantane-1-carboxamide is CC(C)(C(=O)NC1[C@@H]2CC3C[C@H]1CC(C(N)=O)(C3)C2)c1ccc(/C=C/c2ccncc2)cc1.
What is the InChIKey of (3R,5S)-4-[[2-methyl-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]propanoyl]amino]adamantane-1-carboxamide?
The InChIKey is CTZACJSHQMPDEE-SBWBQCTGSA-N. The full InChI is InChI=1S/C28H33N3O2/c1-27(2,23-7-5-18(6-8-23)3-4-19-9-11-30-12-10-19)26(33)31-24-21-13-20-14-22(24)17-28(15-20,16-21)25(29)32/h3-12,20-22,24H,13-17H2,1-2H3,(H2,29,32)(H,31,33)/b4-3+/t20?,21-,22+,24?,28?.
What are the key properties of (3R,5S)-4-[[2-methyl-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]propanoyl]amino]adamantane-1-carboxamide?
(3R,5S)-4-[[2-methyl-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]propanoyl]amino]adamantane-1-carboxamide has a molecular weight of 443.59 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-4-[[2-methyl-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]propanoyl]amino]adamantane-1-carboxamide is sourced from PubChem (CID 11590358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).