(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-cyclooctylpiperidine-1-carbonyl)-N-methyl-4-oxoazetidine-2-carboxamide

C25H37N5O3 — CID 139548831

IUPAC(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-cyclooctylpiperidine-1-carbonyl)-N-methyl-4-oxoazetidine-2-carboxamide
SMILESCNC(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)N1CCCC(C2CCCCCCC2)C1
InChIInChI=1S/C25H37N5O3/c1-27-23(31)22-20(14-17-11-12-28-21(26)15-17)24(32)30(22)25(33)29-13-7-10-19(16-29)18-8-5-3-2-4-6-9-18/h11-12,15,18-20,22H,2-10,13-14,16H2,1H3,(H2,26,28)(H,27,31)/t19?,20-,22+/m1/s1
InChIKeyAPGQBULVNKBVEL-VRAFCGOGSA-N
MW455.60 g/mol
LogP2.97
Rot. Bonds4

About (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-cyclooctylpiperidine-1-carbonyl)-N-methyl-4-oxoazetidine-2-carboxamide

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-cyclooctylpiperidine-1-carbonyl)-N-methyl-4-oxoazetidine-2-carboxamide (PubChem CID 139548831) has the molecular formula C25H37N5O3 and a molecular weight of 455.60 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-cyclooctylpiperidine-1-carbonyl)-N-methyl-4-oxoazetidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-cyclooctylpiperidine-1-carbonyl)-N-methyl-4-oxoazetidine-2-carboxamide
PubChem CID139548831
Molecular FormulaC25H37N5O3
Molecular Weight455.60 g/mol
Exact Mass455.29
IUPAC Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-cyclooctylpiperidine-1-carbonyl)-N-methyl-4-oxoazetidine-2-carboxamide
SMILESCNC(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)N1CCCC(C2CCCCCCC2)C1
InChIInChI=1S/C25H37N5O3/c1-27-23(31)22-20(14-17-11-12-28-21(26)15-17)24(32)30(22)25(33)29-13-7-10-19(16-29)18-8-5-3-2-4-6-9-18/h11-12,15,18-20,22H,2-10,13-14,16H2,1H3,(H2,26,28)(H,27,31)/t19?,20-,22+/m1/s1
InChIKeyAPGQBULVNKBVEL-VRAFCGOGSA-N
XLogP2.97
TPSA108.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-cyclooctylpiperidine-1-carbonyl)-N-methyl-4-oxoazetidine-2-carboxamide?
The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-cyclooctylpiperidine-1-carbonyl)-N-methyl-4-oxoazetidine-2-carboxamide (CID 139548831) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-cyclooctylpiperidine-1-carbonyl)-N-methyl-4-oxoazetidine-2-carboxamide.
What is the SMILES notation for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-cyclooctylpiperidine-1-carbonyl)-N-methyl-4-oxoazetidine-2-carboxamide?
The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-cyclooctylpiperidine-1-carbonyl)-N-methyl-4-oxoazetidine-2-carboxamide is CNC(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)N1CCCC(C2CCCCCCC2)C1.
What is the InChIKey of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-cyclooctylpiperidine-1-carbonyl)-N-methyl-4-oxoazetidine-2-carboxamide?
The InChIKey is APGQBULVNKBVEL-VRAFCGOGSA-N. The full InChI is InChI=1S/C25H37N5O3/c1-27-23(31)22-20(14-17-11-12-28-21(26)15-17)24(32)30(22)25(33)29-13-7-10-19(16-29)18-8-5-3-2-4-6-9-18/h11-12,15,18-20,22H,2-10,13-14,16H2,1H3,(H2,26,28)(H,27,31)/t19?,20-,22+/m1/s1.
What are the key properties of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-cyclooctylpiperidine-1-carbonyl)-N-methyl-4-oxoazetidine-2-carboxamide?
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-cyclooctylpiperidine-1-carbonyl)-N-methyl-4-oxoazetidine-2-carboxamide has a molecular weight of 455.60 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-cyclooctylpiperidine-1-carbonyl)-N-methyl-4-oxoazetidine-2-carboxamide is sourced from PubChem (CID 139548831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).