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

C26H31N3O2 — CID 11654625

IUPAC(3S,5R)-4-[[2-methyl-2-(4-pyridin-3-ylphenyl)propanoyl]amino]adamantane-1-carboxamide
SMILESCC(C)(C(=O)NC1[C@@H]2CC3C[C@H]1CC(C(N)=O)(C3)C2)c1ccc(-c2cccnc2)cc1
InChIInChI=1S/C26H31N3O2/c1-25(2,21-7-5-17(6-8-21)18-4-3-9-28-15-18)24(31)29-22-19-10-16-11-20(22)14-26(12-16,13-19)23(27)30/h3-9,15-16,19-20,22H,10-14H2,1-2H3,(H2,27,30)(H,29,31)/t16?,19-,20+,22?,26?
InChIKeyMPSDMOJQRIAFCU-QUIHHGQTSA-N
MW417.55 g/mol
LogP3.82
Rot. Bonds5

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

(3S,5R)-4-[[2-methyl-2-(4-pyridin-3-ylphenyl)propanoyl]amino]adamantane-1-carboxamide (PubChem CID 11654625) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is (3S,5R)-4-[[2-methyl-2-(4-pyridin-3-ylphenyl)propanoyl]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name(3S,5R)-4-[[2-methyl-2-(4-pyridin-3-ylphenyl)propanoyl]amino]adamantane-1-carboxamide
PubChem CID11654625
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name(3S,5R)-4-[[2-methyl-2-(4-pyridin-3-ylphenyl)propanoyl]amino]adamantane-1-carboxamide
SMILESCC(C)(C(=O)NC1[C@@H]2CC3C[C@H]1CC(C(N)=O)(C3)C2)c1ccc(-c2cccnc2)cc1
InChIInChI=1S/C26H31N3O2/c1-25(2,21-7-5-17(6-8-21)18-4-3-9-28-15-18)24(31)29-22-19-10-16-11-20(22)14-26(12-16,13-19)23(27)30/h3-9,15-16,19-20,22H,10-14H2,1-2H3,(H2,27,30)(H,29,31)/t16?,19-,20+,22?,26?
InChIKeyMPSDMOJQRIAFCU-QUIHHGQTSA-N
XLogP3.82
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-4-[[2-methyl-2-(4-pyridin-3-ylphenyl)propanoyl]amino]adamantane-1-carboxamide?
The IUPAC name of (3S,5R)-4-[[2-methyl-2-(4-pyridin-3-ylphenyl)propanoyl]amino]adamantane-1-carboxamide (CID 11654625) is (3S,5R)-4-[[2-methyl-2-(4-pyridin-3-ylphenyl)propanoyl]amino]adamantane-1-carboxamide.
What is the SMILES notation for (3S,5R)-4-[[2-methyl-2-(4-pyridin-3-ylphenyl)propanoyl]amino]adamantane-1-carboxamide?
The canonical SMILES for (3S,5R)-4-[[2-methyl-2-(4-pyridin-3-ylphenyl)propanoyl]amino]adamantane-1-carboxamide is CC(C)(C(=O)NC1[C@@H]2CC3C[C@H]1CC(C(N)=O)(C3)C2)c1ccc(-c2cccnc2)cc1.
What is the InChIKey of (3S,5R)-4-[[2-methyl-2-(4-pyridin-3-ylphenyl)propanoyl]amino]adamantane-1-carboxamide?
The InChIKey is MPSDMOJQRIAFCU-QUIHHGQTSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-25(2,21-7-5-17(6-8-21)18-4-3-9-28-15-18)24(31)29-22-19-10-16-11-20(22)14-26(12-16,13-19)23(27)30/h3-9,15-16,19-20,22H,10-14H2,1-2H3,(H2,27,30)(H,29,31)/t16?,19-,20+,22?,26?.
What are the key properties of (3S,5R)-4-[[2-methyl-2-(4-pyridin-3-ylphenyl)propanoyl]amino]adamantane-1-carboxamide?
(3S,5R)-4-[[2-methyl-2-(4-pyridin-3-ylphenyl)propanoyl]amino]adamantane-1-carboxamide has a molecular weight of 417.55 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-4-[[2-methyl-2-(4-pyridin-3-ylphenyl)propanoyl]amino]adamantane-1-carboxamide is sourced from PubChem (CID 11654625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).